Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:26:50 UTC

Update Date

2021-09-26 23:12:49 UTC

HMDB ID

HMDB0256851

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Proscillaridin

Description

5-{11-hydroxy-2,15-dimethyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2H-pyran-2-one belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. Based on a literature review very few articles have been published on 5-{11-hydroxy-2,15-dimethyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2H-pyran-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Proscillaridin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Proscillaridin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1533004161509402D          

 38 43  0  0  0  0            999 V2000
   -3.0946   -4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -3.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -3.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893    0.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    1.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -3.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -3.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -4.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -5.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -5.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  2  0  0  0  0
  6 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END

HMDB0256851
     RDKit          3D
Proscillaridin
 80 85  0  0  0  0  0  0  0  0999 V2000
    7.5110    2.4597    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5307    1.3653    1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864    1.7085    0.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963    0.6117   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113    0.9476   -0.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    0.6666   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -0.4168   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630   -0.3785   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456   -1.5020   -1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -2.1434   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676   -1.2078    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804    0.2236    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302    0.4452   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181   -0.5565   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -1.3160    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556   -2.6913    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9339   -0.7300    1.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0517    0.0306    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9636    1.3532    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0596    2.0049    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2519    1.3439   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2774    1.9618   -0.4920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3356    0.0931    0.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2992   -0.5419    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1036   -0.0155    2.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -0.8329    2.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -1.5810    1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258   -2.9413    1.5672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    0.7644   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917    1.6710   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826    1.5639    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792    1.8675    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401   -0.3383   -1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382    0.1412   -2.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627   -0.4968   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392   -1.8821   -0.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1818    0.0112    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5236    0.1311    1.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3814    1.9827    2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0231    3.1317    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8260    3.0395    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8148    1.2751    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7582    0.1122    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034    0.1850    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4414   -1.2677   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938   -2.2655   -1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279   -1.2118   -2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -2.9801   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -2.6547   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634   -1.2137    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078    0.8161    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402    0.4650   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533    1.4635   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065   -1.2567   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028   -0.0568   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754   -3.4752    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3460   -3.0129    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9802   -2.6761   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3799   -1.6233    2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283    1.8495    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9923    3.0451   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4314   -1.5804    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8422    1.0074    2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407   -0.0624    3.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -0.2075    2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166   -1.5130    3.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849   -3.1283    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427    2.3955   -1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197    2.2736   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    1.1106   -2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738    2.5333    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    1.0551    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    2.7129   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686    2.2808    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3245   -1.3093   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9187    0.7533   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0024   -0.0373   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1299   -2.2365   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423   -0.7510    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9019   -0.7613    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 17 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  4 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  2  1  0
 32  6  1  0
 29  8  1  0
 27 11  1  0
 27 15  1  0
 24 18  2  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 19 60  1  0
 20 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 28 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
M  END


  Mrv1533004161509402D          

 38 43  0  0  0  0            999 V2000
   -3.0946   -4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -3.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -3.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893    0.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    1.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -3.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -3.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -4.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -5.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -5.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  2  0  0  0  0
  6 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256851

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=COC(=O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3

> <INCHI_KEY>
MYEJFUXQJGHEQK-UHFFFAOYSA-N

> <FORMULA>
C30H42O8

> <MOLECULAR_WEIGHT>
530.658

> <EXACT_MASS>
530.287968312

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.34349484376834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{11-hydroxy-2,15-dimethyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2H-pyran-2-one

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.303163803333332

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.272368886950634

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.22389822822514

> <JCHEM_PKA_STRONGEST_BASIC>
0.2957971495471319

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
140.0543

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
proscillaridin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256851
     RDKit          3D
Proscillaridin
 80 85  0  0  0  0  0  0  0  0999 V2000
    7.5110    2.4597    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5307    1.3653    1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864    1.7085    0.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963    0.6117   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113    0.9476   -0.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    0.6666   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -0.4168   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630   -0.3785   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456   -1.5020   -1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -2.1434   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676   -1.2078    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804    0.2236    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302    0.4452   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181   -0.5565   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -1.3160    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556   -2.6913    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9339   -0.7300    1.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0517    0.0306    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9636    1.3532    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0596    2.0049    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2519    1.3439   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2774    1.9618   -0.4920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3356    0.0931    0.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2992   -0.5419    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1036   -0.0155    2.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -0.8329    2.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -1.5810    1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258   -2.9413    1.5672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    0.7644   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917    1.6710   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826    1.5639    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792    1.8675    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401   -0.3383   -1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382    0.1412   -2.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627   -0.4968   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392   -1.8821   -0.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1818    0.0112    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5236    0.1311    1.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3814    1.9827    2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0231    3.1317    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8260    3.0395    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8148    1.2751    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7582    0.1122    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034    0.1850    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4414   -1.2677   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938   -2.2655   -1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279   -1.2118   -2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -2.9801   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -2.6547   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634   -1.2137    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078    0.8161    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402    0.4650   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533    1.4635   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065   -1.2567   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028   -0.0568   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754   -3.4752    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3460   -3.0129    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9802   -2.6761   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3799   -1.6233    2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283    1.8495    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9923    3.0451   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4314   -1.5804    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8422    1.0074    2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407   -0.0624    3.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -0.2075    2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166   -1.5130    3.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849   -3.1283    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427    2.3955   -1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197    2.2736   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    1.1106   -2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738    2.5333    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    1.0551    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    2.7129   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686    2.2808    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3245   -1.3093   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9187    0.7533   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0024   -0.0373   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1299   -2.2365   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423   -0.7510    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9019   -0.7613    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 17 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  4 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  2  1  0
 32  6  1  0
 29  8  1  0
 27 11  1  0
 27 15  1  0
 24 18  2  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 19 60  1  0
 20 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 28 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -5.777  -7.831   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.261  -7.560   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.737  -6.112   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.221  -5.841   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.505  -5.709   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.302  -0.173   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.247   1.042   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.772   0.832   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.717   2.047   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.353  -0.595   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.407  -1.811   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.229  -7.018   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.287  -6.747   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.752  -8.466   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.759  -9.644   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.268  -8.737   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.791 -10.186   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   24                                             
CONECT   10    9                                                            
CONECT   11    9   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   19                                             
CONECT   15   14                                                            
CONECT   16   14   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   11   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    9   25                                                  
CONECT   25   24    6                                                       
CONECT   26   16   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   26                                                       
CONECT   33    4   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35    2   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

COMPND    HMDB0256851
HETATM    1  C1  UNL     1       7.511   2.460   1.539  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.531   1.365   1.190  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.786   1.709   0.063  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.996   0.612  -0.288  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.811   0.948  -0.855  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.647   0.667  -0.163  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.862  -0.417  -0.805  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.563  -0.379  -0.937  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.146  -1.502  -1.589  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.028  -2.143  -0.538  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.468  -1.208   0.534  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.580   0.224   0.087  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.730   0.445  -0.859  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.818  -0.557  -0.798  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.993  -1.316   0.459  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.556  -2.691   0.049  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.934  -0.730   1.471  1.00  0.00           C  
HETATM   18  C16 UNL     1      -6.052   0.031   0.953  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.964   1.353   0.565  1.00  0.00           C  
HETATM   20  C18 UNL     1      -7.060   2.005   0.076  1.00  0.00           C  
HETATM   21  C19 UNL     1      -8.252   1.344  -0.031  1.00  0.00           C  
HETATM   22  O3  UNL     1      -9.277   1.962  -0.492  1.00  0.00           O  
HETATM   23  O4  UNL     1      -8.336   0.093   0.335  1.00  0.00           O  
HETATM   24  C20 UNL     1      -7.299  -0.542   0.803  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.104  -0.015   2.504  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.833  -0.833   2.544  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.734  -1.581   1.230  1.00  0.00           C  
HETATM   28  O5  UNL     1      -2.626  -2.941   1.567  1.00  0.00           O  
HETATM   29  C24 UNL     1      -0.274   0.764  -0.452  1.00  0.00           C  
HETATM   30  C25 UNL     1      -0.492   1.671  -1.643  1.00  0.00           C  
HETATM   31  C26 UNL     1       0.483   1.564   0.588  1.00  0.00           C  
HETATM   32  C27 UNL     1       1.879   1.868   0.225  1.00  0.00           C  
HETATM   33  C28 UNL     1       5.840  -0.338  -1.066  1.00  0.00           C  
HETATM   34  O6  UNL     1       6.138   0.141  -2.354  1.00  0.00           O  
HETATM   35  C29 UNL     1       7.163  -0.497  -0.361  1.00  0.00           C  
HETATM   36  O7  UNL     1       7.439  -1.882  -0.318  1.00  0.00           O  
HETATM   37  C30 UNL     1       7.182   0.011   1.051  1.00  0.00           C  
HETATM   38  O8  UNL     1       8.524   0.131   1.416  1.00  0.00           O  
HETATM   39  H1  UNL     1       8.381   1.983   2.049  1.00  0.00           H  
HETATM   40  H2  UNL     1       7.023   3.132   2.273  1.00  0.00           H  
HETATM   41  H3  UNL     1       7.826   3.040   0.646  1.00  0.00           H  
HETATM   42  H4  UNL     1       5.815   1.275   2.032  1.00  0.00           H  
HETATM   43  H5  UNL     1       4.758   0.112   0.691  1.00  0.00           H  
HETATM   44  H6  UNL     1       3.003   0.185   0.802  1.00  0.00           H  
HETATM   45  H7  UNL     1       2.441  -1.268  -1.169  1.00  0.00           H  
HETATM   46  H8  UNL     1       0.594  -2.266  -1.971  1.00  0.00           H  
HETATM   47  H9  UNL     1      -0.728  -1.212  -2.488  1.00  0.00           H  
HETATM   48  H10 UNL     1      -0.417  -2.980  -0.092  1.00  0.00           H  
HETATM   49  H11 UNL     1      -1.855  -2.655  -1.064  1.00  0.00           H  
HETATM   50  H12 UNL     1      -0.663  -1.214   1.331  1.00  0.00           H  
HETATM   51  H13 UNL     1      -1.808   0.816   1.006  1.00  0.00           H  
HETATM   52  H14 UNL     1      -2.340   0.465  -1.922  1.00  0.00           H  
HETATM   53  H15 UNL     1      -3.153   1.464  -0.733  1.00  0.00           H  
HETATM   54  H16 UNL     1      -3.707  -1.257  -1.690  1.00  0.00           H  
HETATM   55  H17 UNL     1      -4.803  -0.057  -1.038  1.00  0.00           H  
HETATM   56  H18 UNL     1      -3.775  -3.475   0.117  1.00  0.00           H  
HETATM   57  H19 UNL     1      -5.346  -3.013   0.782  1.00  0.00           H  
HETATM   58  H20 UNL     1      -4.980  -2.676  -0.951  1.00  0.00           H  
HETATM   59  H21 UNL     1      -5.380  -1.623   2.019  1.00  0.00           H  
HETATM   60  H22 UNL     1      -5.028   1.850   0.662  1.00  0.00           H  
HETATM   61  H23 UNL     1      -6.992   3.045  -0.230  1.00  0.00           H  
HETATM   62  H24 UNL     1      -7.431  -1.580   1.091  1.00  0.00           H  
HETATM   63  H25 UNL     1      -3.842   1.007   2.260  1.00  0.00           H  
HETATM   64  H26 UNL     1      -4.641  -0.062   3.490  1.00  0.00           H  
HETATM   65  H27 UNL     1      -1.934  -0.208   2.745  1.00  0.00           H  
HETATM   66  H28 UNL     1      -2.917  -1.513   3.426  1.00  0.00           H  
HETATM   67  H29 UNL     1      -3.085  -3.128   2.429  1.00  0.00           H  
HETATM   68  H30 UNL     1       0.343   2.396  -1.678  1.00  0.00           H  
HETATM   69  H31 UNL     1      -1.420   2.274  -1.555  1.00  0.00           H  
HETATM   70  H32 UNL     1      -0.443   1.111  -2.603  1.00  0.00           H  
HETATM   71  H33 UNL     1      -0.074   2.533   0.730  1.00  0.00           H  
HETATM   72  H34 UNL     1       0.445   1.055   1.570  1.00  0.00           H  
HETATM   73  H35 UNL     1       1.943   2.713  -0.493  1.00  0.00           H  
HETATM   74  H36 UNL     1       2.369   2.281   1.162  1.00  0.00           H  
HETATM   75  H37 UNL     1       5.324  -1.309  -1.217  1.00  0.00           H  
HETATM   76  H38 UNL     1       6.919   0.753  -2.335  1.00  0.00           H  
HETATM   77  H39 UNL     1       8.002  -0.037  -0.923  1.00  0.00           H  
HETATM   78  H40 UNL     1       7.130  -2.237  -1.192  1.00  0.00           H  
HETATM   79  H41 UNL     1       6.742  -0.751   1.729  1.00  0.00           H  
HETATM   80  H42 UNL     1       8.902  -0.761   1.605  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   37   42
CONECT    3    4
CONECT    4    5   33   43
CONECT    5    6
CONECT    6    7   32   44
CONECT    7    8    8   45
CONECT    8    9   29
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   27   50
CONECT   12   13   29   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   17   27
CONECT   16   56   57   58
CONECT   17   18   25   59
CONECT   18   19   24   24
CONECT   19   20   20   60
CONECT   20   21   61
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   62
CONECT   25   26   63   64
CONECT   26   27   65   66
CONECT   27   28
CONECT   28   67
CONECT   29   30   31
CONECT   30   68   69   70
CONECT   31   32   71   72
CONECT   32   73   74
CONECT   33   34   35   75
CONECT   34   76
CONECT   35   36   37   77
CONECT   36   78
CONECT   37   38   79
CONECT   38   80
END

HMDB0256851
     RDKit          3D
Proscillaridin
 80 85  0  0  0  0  0  0  0  0999 V2000
    7.5110    2.4597    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5307    1.3653    1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864    1.7085    0.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963    0.6117   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113    0.9476   -0.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    0.6666   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   -0.4168   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630   -0.3785   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456   -1.5020   -1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -2.1434   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676   -1.2078    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804    0.2236    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302    0.4452   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181   -0.5565   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -1.3160    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556   -2.6913    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9339   -0.7300    1.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0517    0.0306    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9636    1.3532    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0596    2.0049    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2519    1.3439   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2774    1.9618   -0.4920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3356    0.0931    0.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2992   -0.5419    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1036   -0.0155    2.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -0.8329    2.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -1.5810    1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258   -2.9413    1.5672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    0.7644   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917    1.6710   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826    1.5639    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792    1.8675    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401   -0.3383   -1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382    0.1412   -2.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1627   -0.4968   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392   -1.8821   -0.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1818    0.0112    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5236    0.1311    1.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3814    1.9827    2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0231    3.1317    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8260    3.0395    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8148    1.2751    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7582    0.1122    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034    0.1850    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4414   -1.2677   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938   -2.2655   -1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279   -1.2118   -2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -2.9801   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -2.6547   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634   -1.2137    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078    0.8161    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402    0.4650   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533    1.4635   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065   -1.2567   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028   -0.0568   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754   -3.4752    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3460   -3.0129    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9802   -2.6761   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3799   -1.6233    2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0283    1.8495    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9923    3.0451   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4314   -1.5804    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8422    1.0074    2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407   -0.0624    3.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -0.2075    2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166   -1.5130    3.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849   -3.1283    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427    2.3955   -1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197    2.2736   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    1.1106   -2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738    2.5333    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    1.0551    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    2.7129   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686    2.2808    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3245   -1.3093   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9187    0.7533   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0024   -0.0373   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1299   -2.2365   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423   -0.7510    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9019   -0.7613    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 17 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  4 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  2  1  0
 32  6  1  0
 29  8  1  0
 27 11  1  0
 27 15  1  0
 24 18  2  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 19 60  1  0
 20 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 28 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a, Proscillaridin	MeSH
Abbott brand OF proscillaridin	MeSH
Caradrin	MeSH
Desglucotransvaaline	MeSH
Digitalysat	MeSH
Knoll brand OF proscillaridin	MeSH
Proscillaridin a	MeSH
Proscillaridine	MeSH
Rhamnoside, scillarenin	MeSH
Sandoscill	MeSH
Scillarenin rhamnoside	MeSH
Scillase	MeSH
Talusin	MeSH
Ysatfabrik brand OF proscillaridin	MeSH
Ziethen brand OF proscillaridin	MeSH
Proscillaridin	MeSH

Chemical Formula

C₃₀H₄₂O₈

Average Molecular Weight

530.658

Monoisotopic Molecular Weight

530.287968312

IUPAC Name

5-{11-hydroxy-2,15-dimethyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2H-pyran-2-one

Traditional Name

proscillaridin

CAS Registry Number

Not Available

SMILES

CC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=COC(=O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3

InChI Key

MYEJFUXQJGHEQK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Bufanolides and derivatives

Alternative Parents

Substituents

Bufanolide-skeleton
Steroidal glycoside
14-hydroxysteroid
Hydroxysteroid
Delta-4-steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Pyranone
Pyran
Oxane
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Heteroaromatic compound
Secondary alcohol
Lactone
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.37	ALOGPS
logP	2.3	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	0.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	140.05 m³·mol⁻¹	ChemAxon
Polarizability	57.34 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	221.637	30932474
DeepCCS	[M-H]-	219.241	30932474
DeepCCS	[M-2H]-	252.124	30932474
DeepCCS	[M+Na]+	227.583	30932474
AllCCS	[M+H]+	228.4	32859911
AllCCS	[M+H-H2O]+	227.2	32859911
AllCCS	[M+NH4]+	229.6	32859911
AllCCS	[M+Na]+	229.9	32859911
AllCCS	[M-H]-	208.8	32859911
AllCCS	[M+Na-2H]-	211.0	32859911
AllCCS	[M+HCOO]-	213.6	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Proscillaridin,1TMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O)C(O)C1O	4662.3	Semi standard non polar	33892256
Proscillaridin,1TMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O)C(O)C1O	4272.5	Standard non polar	33892256
Proscillaridin,1TMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O)C(O)C1O	5131.9	Standard polar	33892256
Proscillaridin,1TMS,isomer #2	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C)C(O)C1O	4637.4	Semi standard non polar	33892256
Proscillaridin,1TMS,isomer #2	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C)C(O)C1O	4274.1	Standard non polar	33892256
Proscillaridin,1TMS,isomer #2	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C)C(O)C1O	5144.8	Standard polar	33892256
Proscillaridin,1TMS,isomer #3	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O)C(O[Si](C)(C)C)C1O	4664.9	Semi standard non polar	33892256
Proscillaridin,1TMS,isomer #3	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O)C(O[Si](C)(C)C)C1O	4279.7	Standard non polar	33892256
Proscillaridin,1TMS,isomer #3	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O)C(O[Si](C)(C)C)C1O	5157.3	Standard polar	33892256
Proscillaridin,1TMS,isomer #4	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O)C(O)C1O[Si](C)(C)C	4679.5	Semi standard non polar	33892256
Proscillaridin,1TMS,isomer #4	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O)C(O)C1O[Si](C)(C)C	4265.1	Standard non polar	33892256
Proscillaridin,1TMS,isomer #4	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O)C(O)C1O[Si](C)(C)C	5128.7	Standard polar	33892256
Proscillaridin,2TMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O[Si](C)(C)C)C(O)C1O	4563.5	Semi standard non polar	33892256
Proscillaridin,2TMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O[Si](C)(C)C)C(O)C1O	4269.4	Standard non polar	33892256
Proscillaridin,2TMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O[Si](C)(C)C)C(O)C1O	5046.0	Standard polar	33892256
Proscillaridin,2TMS,isomer #2	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O)C(O[Si](C)(C)C)C1O	4581.7	Semi standard non polar	33892256
Proscillaridin,2TMS,isomer #2	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O)C(O[Si](C)(C)C)C1O	4284.2	Standard non polar	33892256
Proscillaridin,2TMS,isomer #2	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O)C(O[Si](C)(C)C)C1O	5065.2	Standard polar	33892256
Proscillaridin,2TMS,isomer #3	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O)C(O)C1O[Si](C)(C)C	4609.9	Semi standard non polar	33892256
Proscillaridin,2TMS,isomer #3	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O)C(O)C1O[Si](C)(C)C	4267.3	Standard non polar	33892256
Proscillaridin,2TMS,isomer #3	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O)C(O)C1O[Si](C)(C)C	5028.1	Standard polar	33892256
Proscillaridin,2TMS,isomer #4	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4610.0	Semi standard non polar	33892256
Proscillaridin,2TMS,isomer #4	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4271.9	Standard non polar	33892256
Proscillaridin,2TMS,isomer #4	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5048.7	Standard polar	33892256
Proscillaridin,2TMS,isomer #5	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4608.0	Semi standard non polar	33892256
Proscillaridin,2TMS,isomer #5	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4302.3	Standard non polar	33892256
Proscillaridin,2TMS,isomer #5	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5042.7	Standard polar	33892256
Proscillaridin,2TMS,isomer #6	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4620.8	Semi standard non polar	33892256
Proscillaridin,2TMS,isomer #6	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4285.8	Standard non polar	33892256
Proscillaridin,2TMS,isomer #6	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5024.0	Standard polar	33892256
Proscillaridin,3TMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4492.4	Semi standard non polar	33892256
Proscillaridin,3TMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4260.2	Standard non polar	33892256
Proscillaridin,3TMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4918.7	Standard polar	33892256
Proscillaridin,3TMS,isomer #2	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4497.9	Semi standard non polar	33892256
Proscillaridin,3TMS,isomer #2	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4301.3	Standard non polar	33892256
Proscillaridin,3TMS,isomer #2	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4904.9	Standard polar	33892256
Proscillaridin,3TMS,isomer #3	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4499.6	Semi standard non polar	33892256
Proscillaridin,3TMS,isomer #3	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4273.0	Standard non polar	33892256
Proscillaridin,3TMS,isomer #3	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4883.9	Standard polar	33892256
Proscillaridin,3TMS,isomer #4	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4578.1	Semi standard non polar	33892256
Proscillaridin,3TMS,isomer #4	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4274.1	Standard non polar	33892256
Proscillaridin,3TMS,isomer #4	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4866.4	Standard polar	33892256
Proscillaridin,4TMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4455.3	Semi standard non polar	33892256
Proscillaridin,4TMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4252.7	Standard non polar	33892256
Proscillaridin,4TMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C)C3(C)CC2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4684.6	Standard polar	33892256
Proscillaridin,1TBDMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O)C(O)C1O	4883.5	Semi standard non polar	33892256
Proscillaridin,1TBDMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O)C(O)C1O	4537.4	Standard non polar	33892256
Proscillaridin,1TBDMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O)C(O)C1O	5248.5	Standard polar	33892256
Proscillaridin,1TBDMS,isomer #2	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4881.3	Semi standard non polar	33892256
Proscillaridin,1TBDMS,isomer #2	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4557.4	Standard non polar	33892256
Proscillaridin,1TBDMS,isomer #2	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5281.0	Standard polar	33892256
Proscillaridin,1TBDMS,isomer #3	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4899.1	Semi standard non polar	33892256
Proscillaridin,1TBDMS,isomer #3	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4557.8	Standard non polar	33892256
Proscillaridin,1TBDMS,isomer #3	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5290.9	Standard polar	33892256
Proscillaridin,1TBDMS,isomer #4	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4907.0	Semi standard non polar	33892256
Proscillaridin,1TBDMS,isomer #4	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4548.2	Standard non polar	33892256
Proscillaridin,1TBDMS,isomer #4	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5265.0	Standard polar	33892256
Proscillaridin,2TBDMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5019.7	Semi standard non polar	33892256
Proscillaridin,2TBDMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4753.2	Standard non polar	33892256
Proscillaridin,2TBDMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5223.4	Standard polar	33892256
Proscillaridin,2TBDMS,isomer #2	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5019.1	Semi standard non polar	33892256
Proscillaridin,2TBDMS,isomer #2	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4757.3	Standard non polar	33892256
Proscillaridin,2TBDMS,isomer #2	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5238.6	Standard polar	33892256
Proscillaridin,2TBDMS,isomer #3	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5051.5	Semi standard non polar	33892256
Proscillaridin,2TBDMS,isomer #3	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4746.3	Standard non polar	33892256
Proscillaridin,2TBDMS,isomer #3	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5203.6	Standard polar	33892256
Proscillaridin,2TBDMS,isomer #4	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5054.2	Semi standard non polar	33892256
Proscillaridin,2TBDMS,isomer #4	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4761.0	Standard non polar	33892256
Proscillaridin,2TBDMS,isomer #4	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5252.7	Standard polar	33892256
Proscillaridin,2TBDMS,isomer #5	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5058.2	Semi standard non polar	33892256
Proscillaridin,2TBDMS,isomer #5	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4791.8	Standard non polar	33892256
Proscillaridin,2TBDMS,isomer #5	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5245.5	Standard polar	33892256
Proscillaridin,2TBDMS,isomer #6	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5061.0	Semi standard non polar	33892256
Proscillaridin,2TBDMS,isomer #6	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4770.1	Standard non polar	33892256
Proscillaridin,2TBDMS,isomer #6	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5227.2	Standard polar	33892256
Proscillaridin,3TBDMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5104.0	Semi standard non polar	33892256
Proscillaridin,3TBDMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4893.0	Standard non polar	33892256
Proscillaridin,3TBDMS,isomer #1	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5108.9	Standard polar	33892256
Proscillaridin,3TBDMS,isomer #2	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5102.4	Semi standard non polar	33892256
Proscillaridin,3TBDMS,isomer #2	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4932.3	Standard non polar	33892256
Proscillaridin,3TBDMS,isomer #2	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5093.4	Standard polar	33892256
Proscillaridin,3TBDMS,isomer #3	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5106.9	Semi standard non polar	33892256
Proscillaridin,3TBDMS,isomer #3	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4901.8	Standard non polar	33892256
Proscillaridin,3TBDMS,isomer #3	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O[Si](C)(C)C(C)(C)C)C3(C)CC2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5071.3	Standard polar	33892256
Proscillaridin,3TBDMS,isomer #4	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5198.8	Semi standard non polar	33892256
Proscillaridin,3TBDMS,isomer #4	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4931.1	Standard non polar	33892256
Proscillaridin,3TBDMS,isomer #4	CC1OC(OC2C=C3CCC4C(CCC5(C)C(C6=COC(=O)C=C6)CCC45O)C3(C)CC2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5083.6	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4781

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4951

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Proscillaridin (HMDB0256851)

MOL for HMDB0256851 (Proscillaridin)

3D MOL for HMDB0256851 (Proscillaridin)

3D SDF for HMDB0256851 (Proscillaridin)

3D-SDF for HMDB0256851 (Proscillaridin)

PDB for HMDB0256851 (Proscillaridin)

3D PDB for HMDB0256851 (Proscillaridin)

SMILES for HMDB0256851 (Proscillaridin)

INCHI for HMDB0256851 (Proscillaridin)

Structure for HMDB0256851 (Proscillaridin)

3D Structure for HMDB0256851 (Proscillaridin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized