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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:10:23 UTC

Update Date

2022-03-07 02:56:39 UTC

HMDB ID

HMDB0040613

Secondary Accession Numbers

HMDB40613

Metabolite Identification

Common Name

Kanzonol G

Description

Kanzonol G belongs to the class of organic compounds known as 3'-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 3'-position. Kanzonol G has been detected, but not quantified in, herbs and spices. This could make kanzonol g a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kanzonol G.

Structure

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


  Mrv0541 05061311592D          

 32 34  0  0  0  0            999 V2000
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  7  2  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 11  1  0  0  0  0
 20 17  2  0  0  0  0
 21 12  2  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 23 22  2  0  0  0  0
 24 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 25 23  1  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 27 20  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  2  0  0  0  0
 31  5  1  0  0  0  0
 31 21  1  0  0  0  0
 32 13  1  0  0  0  0
 32 22  1  0  0  0  0
M  END

HMDB0040613
     RDKit          3D
Kanzonol G
 62 64  0  0  0  0  0  0  0  0999 V2000
   -5.9366   -3.5861   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5647   -2.2682    0.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594   -1.8447    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -2.6142   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385   -2.1686   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085   -0.8711   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536   -0.0614    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926    1.2289    0.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9418   -0.5241    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0337    0.2950    1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9463    0.7600    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3558    1.9910   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9231    3.1097    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2937    2.2681   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482   -0.4023   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315    0.8208    0.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505   -1.3465   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -0.9972    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755   -1.6480    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236   -1.2723    2.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897   -0.2331    1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    0.1189    2.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348    0.4372    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.5556   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    1.0009   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3165    1.3348   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6360    2.3028    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    0.6789   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836    0.0365   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593    0.7381   -1.3917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -2.7520   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576   -2.9491   -0.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0350   -3.7212    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5811   -3.7708   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3961   -4.3123    0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509   -3.6337   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765    1.9421    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6129   -0.3636    1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6231    1.0949    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3081   -0.0407   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6798    3.3691    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754    2.9973    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8327    4.0547    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7286    2.1122   -2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6387    3.3314   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1991    1.6275   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -1.2991   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -2.4668    1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -1.7699    2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834   -0.3623    3.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    2.2778    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    2.0864   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634    0.2709   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930    3.3342    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6331    2.0441    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9345    2.3178    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9491    1.3880   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.4842   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1632   -0.2448   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    0.5674   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -2.9320    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -3.5217   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23 29  2  0
 29 30  1  0
 17 31  1  0
 31 32  1  0
  9  3  1  0
 29 18  1  0
 32  5  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 22 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
M  END


  Mrv0541 05061311592D          

 32 34  0  0  0  0            999 V2000
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  7  2  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 11  1  0  0  0  0
 20 17  2  0  0  0  0
 21 12  2  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 23 22  2  0  0  0  0
 24 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 25 23  1  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 27 20  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  2  0  0  0  0
 31  5  1  0  0  0  0
 31 21  1  0  0  0  0
 32 13  1  0  0  0  0
 32 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040613

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(=O)C(CO2)C2=C(O)C(CC=C(C)C)=C(O)C=C2)C(O)=C1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O6/c1-14(2)6-8-17-20(27)11-10-16(24(17)28)19-13-32-22-12-21(31-5)18(9-7-15(3)4)25(29)23(22)26(19)30/h6-7,10-12,19,27-29H,8-9,13H2,1-5H3

> <INCHI_KEY>
OWVFKLIUBOKWCT-UHFFFAOYSA-N

> <FORMULA>
C26H30O6

> <MOLECULAR_WEIGHT>
438.5128

> <EXACT_MASS>
438.204238692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.221572584240654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
6.027120847000001

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.673201122705029

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.820536240165413

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9685807478455226

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
126.62529999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040613
     RDKit          3D
Kanzonol G
 62 64  0  0  0  0  0  0  0  0999 V2000
   -5.9366   -3.5861   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5647   -2.2682    0.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594   -1.8447    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -2.6142   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385   -2.1686   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085   -0.8711   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536   -0.0614    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926    1.2289    0.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9418   -0.5241    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0337    0.2950    1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9463    0.7600    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3558    1.9910   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9231    3.1097    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2937    2.2681   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482   -0.4023   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315    0.8208    0.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505   -1.3465   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -0.9972    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755   -1.6480    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236   -1.2723    2.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897   -0.2331    1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    0.1189    2.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348    0.4372    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.5556   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    1.0009   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3165    1.3348   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6360    2.3028    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    0.6789   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836    0.0365   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593    0.7381   -1.3917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -2.7520   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576   -2.9491   -0.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0350   -3.7212    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5811   -3.7708   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3961   -4.3123    0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509   -3.6337   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765    1.9421    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6129   -0.3636    1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6231    1.0949    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3081   -0.0407   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6798    3.3691    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754    2.9973    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8327    4.0547    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7286    2.1122   -2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6387    3.3314   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1991    1.6275   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -1.2991   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -2.4668    1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -1.7699    2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834   -0.3623    3.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    2.2778    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    2.0864   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634    0.2709   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930    3.3342    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6331    2.0441    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9345    2.3178    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9491    1.3880   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.4842   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1632   -0.2448   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    0.5674   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -2.9320    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -3.5217   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23 29  2  0
 29 30  1  0
 17 31  1  0
 31 32  1  0
  9  3  1  0
 29 18  1  0
 32  5  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 22 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5   31                                                            
CONECT    6    8   14                                                       
CONECT    7    9   15                                                       
CONECT    8    6   17                                                       
CONECT    9    7   18                                                       
CONECT   10   11   16                                                       
CONECT   11   10   20                                                       
CONECT   12   21   22                                                       
CONECT   13   19   32                                                       
CONECT   14    1    2    6                                                  
CONECT   15    3    4    7                                                  
CONECT   16   10   19   24                                                  
CONECT   17    8   20   24                                                  
CONECT   18    9   21   25                                                  
CONECT   19   13   16   26                                                  
CONECT   20   11   17   27                                                  
CONECT   21   12   18   31                                                  
CONECT   22   12   23   32                                                  
CONECT   23   22   25   26                                                  
CONECT   24   16   17   28                                                  
CONECT   25   18   23   29                                                  
CONECT   26   19   23   30                                                  
CONECT   27   20                                                            
CONECT   28   24                                                            
CONECT   29   25                                                            
CONECT   30   26                                                            
CONECT   31    5   21                                                       
CONECT   32   13   22                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0040613
HETATM    1  C1  UNL     1      -5.937  -3.586  -0.083  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.565  -2.268   0.271  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.259  -1.845   0.150  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.228  -2.614  -0.302  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.939  -2.169  -0.412  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.608  -0.871  -0.061  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.654  -0.061   0.407  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.293   1.229   0.749  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.942  -0.524   0.514  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.034   0.295   1.063  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.946   0.760   0.009  1.00  0.00           C  
HETATM   12  C10 UNL     1      -6.356   1.991  -0.198  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.923   3.110   0.653  1.00  0.00           C  
HETATM   14  C12 UNL     1      -7.294   2.268  -1.314  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.248  -0.402  -0.182  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.032   0.821   0.015  1.00  0.00           O  
HETATM   17  C14 UNL     1       0.850  -1.346  -0.527  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.098  -0.997   0.209  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.475  -1.648   1.349  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.624  -1.272   2.038  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.390  -0.233   1.566  1.00  0.00           C  
HETATM   22  O4  UNL     1       5.518   0.119   2.264  1.00  0.00           O  
HETATM   23  C19 UNL     1       4.035   0.437   0.423  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.851   1.556  -0.124  1.00  0.00           C  
HETATM   25  C21 UNL     1       6.103   1.001  -0.756  1.00  0.00           C  
HETATM   26  C22 UNL     1       7.317   1.335  -0.401  1.00  0.00           C  
HETATM   27  C23 UNL     1       7.636   2.303   0.662  1.00  0.00           C  
HETATM   28  C24 UNL     1       8.479   0.679  -1.121  1.00  0.00           C  
HETATM   29  C25 UNL     1       2.884   0.037  -0.238  1.00  0.00           C  
HETATM   30  O5  UNL     1       2.559   0.738  -1.392  1.00  0.00           O  
HETATM   31  C26 UNL     1       0.409  -2.752  -0.193  1.00  0.00           C  
HETATM   32  O6  UNL     1      -0.858  -2.949  -0.868  1.00  0.00           O  
HETATM   33  H1  UNL     1      -7.035  -3.721   0.018  1.00  0.00           H  
HETATM   34  H2  UNL     1      -5.581  -3.771  -1.116  1.00  0.00           H  
HETATM   35  H3  UNL     1      -5.396  -4.312   0.574  1.00  0.00           H  
HETATM   36  H4  UNL     1      -3.451  -3.634  -0.588  1.00  0.00           H  
HETATM   37  H5  UNL     1      -2.877   1.942   1.094  1.00  0.00           H  
HETATM   38  H6  UNL     1      -5.613  -0.364   1.786  1.00  0.00           H  
HETATM   39  H7  UNL     1      -4.623   1.095   1.708  1.00  0.00           H  
HETATM   40  H8  UNL     1      -6.308  -0.041  -0.669  1.00  0.00           H  
HETATM   41  H9  UNL     1      -6.680   3.369   1.433  1.00  0.00           H  
HETATM   42  H10 UNL     1      -4.975   2.997   1.167  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.833   4.055   0.038  1.00  0.00           H  
HETATM   44  H12 UNL     1      -6.729   2.112  -2.252  1.00  0.00           H  
HETATM   45  H13 UNL     1      -7.639   3.331  -1.309  1.00  0.00           H  
HETATM   46  H14 UNL     1      -8.199   1.628  -1.251  1.00  0.00           H  
HETATM   47  H15 UNL     1       1.029  -1.299  -1.609  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.922  -2.467   1.768  1.00  0.00           H  
HETATM   49  H17 UNL     1       3.939  -1.770   2.939  1.00  0.00           H  
HETATM   50  H18 UNL     1       5.783  -0.362   3.095  1.00  0.00           H  
HETATM   51  H19 UNL     1       5.111   2.278   0.660  1.00  0.00           H  
HETATM   52  H20 UNL     1       4.261   2.086  -0.923  1.00  0.00           H  
HETATM   53  H21 UNL     1       5.963   0.271  -1.566  1.00  0.00           H  
HETATM   54  H22 UNL     1       7.793   3.334   0.230  1.00  0.00           H  
HETATM   55  H23 UNL     1       8.633   2.044   1.107  1.00  0.00           H  
HETATM   56  H24 UNL     1       6.934   2.318   1.504  1.00  0.00           H  
HETATM   57  H25 UNL     1       8.949   1.388  -1.812  1.00  0.00           H  
HETATM   58  H26 UNL     1       9.238   0.484  -0.303  1.00  0.00           H  
HETATM   59  H27 UNL     1       8.163  -0.245  -1.610  1.00  0.00           H  
HETATM   60  H28 UNL     1       1.782   0.567  -1.983  1.00  0.00           H  
HETATM   61  H29 UNL     1       0.237  -2.932   0.866  1.00  0.00           H  
HETATM   62  H30 UNL     1       1.086  -3.522  -0.627  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   36
CONECT    5    6    6   32
CONECT    6    7   15
CONECT    7    8    9    9
CONECT    8   37
CONECT    9   10
CONECT   10   11   38   39
CONECT   11   12   12   40
CONECT   12   13   14
CONECT   13   41   42   43
CONECT   14   44   45   46
CONECT   15   16   16   17
CONECT   17   18   31   47
CONECT   18   19   19   29
CONECT   19   20   48
CONECT   20   21   21   49
CONECT   21   22   23
CONECT   22   50
CONECT   23   24   29   29
CONECT   24   25   51   52
CONECT   25   26   26   53
CONECT   26   27   28
CONECT   27   54   55   56
CONECT   28   57   58   59
CONECT   29   30
CONECT   30   60
CONECT   31   32   61   62
END

HMDB0040613
     RDKit          3D
Kanzonol G
 62 64  0  0  0  0  0  0  0  0999 V2000
   -5.9366   -3.5861   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5647   -2.2682    0.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594   -1.8447    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -2.6142   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385   -2.1686   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085   -0.8711   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536   -0.0614    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926    1.2289    0.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9418   -0.5241    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0337    0.2950    1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9463    0.7600    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3558    1.9910   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9231    3.1097    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2937    2.2681   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482   -0.4023   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315    0.8208    0.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505   -1.3465   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -0.9972    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755   -1.6480    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236   -1.2723    2.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897   -0.2331    1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    0.1189    2.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348    0.4372    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.5556   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    1.0009   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3165    1.3348   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6360    2.3028    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    0.6789   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836    0.0365   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593    0.7381   -1.3917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -2.7520   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576   -2.9491   -0.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0350   -3.7212    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5811   -3.7708   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3961   -4.3123    0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509   -3.6337   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765    1.9421    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6129   -0.3636    1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6231    1.0949    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3081   -0.0407   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6798    3.3691    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754    2.9973    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8327    4.0547    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7286    2.1122   -2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6387    3.3314   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1991    1.6275   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -1.2991   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -2.4668    1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -1.7699    2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834   -0.3623    3.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    2.2778    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    2.0864   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634    0.2709   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930    3.3342    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6331    2.0441    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9345    2.3178    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9491    1.3880   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.4842   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1632   -0.2448   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    0.5674   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -2.9320    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -3.5217   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23 29  2  0
 29 30  1  0
 17 31  1  0
 31 32  1  0
  9  3  1  0
 29 18  1  0
 32  5  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 22 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3S)-5,2',4'-Trihydroxy-7-methoxy-6,3'-diprenylisoflavanone	HMDB
2',4',5-Trihydroxy-7-methoxy-3',6-diprenylisoflavanone	HMDB

Chemical Formula

C₂₆H₃₀O₆

Average Molecular Weight

438.5128

Monoisotopic Molecular Weight

438.204238692

IUPAC Name

3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

152511-45-0

SMILES

COC1=CC2=C(C(=O)C(CO2)C2=C(O)C(CC=C(C)C)=C(O)C=C2)C(O)=C1CC=C(C)C

InChI Identifier

InChI=1S/C26H30O6/c1-14(2)6-8-17-20(27)11-10-16(24(17)28)19-13-32-22-12-21(31-5)18(9-7-15(3)4)25(29)23(22)26(19)30/h6-7,10-12,19,27-29H,8-9,13H2,1-5H3

InChI Key

OWVFKLIUBOKWCT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 3'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

3'-prenylated isoflavanones

Alternative Parents

Substituents

3'-prenylated isoflavanone
7-methoxyisoflavonoid-skeleton
Isoflavanol
Hydroxyisoflavonoid
Chromone
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Anisole
Resorcinol
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040613)

Cellular substructure

Membrane (HMDB: HMDB0040613)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040613)

Source

Exogenous

Food

Food (HMDB: HMDB0040613)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040613)

Not Available

Nutrient (HMDB: HMDB0040613)

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	0.0032 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.004 g/L	ALOGPS
logP	4.39	ALOGPS
logP	6.03	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	8.82	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	126.63 m³·mol⁻¹	ChemAxon
Polarizability	48.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.787	31661259
DarkChem	[M-H]-	206.607	31661259
DeepCCS	[M+H]+	209.56	30932474
DeepCCS	[M-H]-	207.164	30932474
DeepCCS	[M-2H]-	240.049	30932474
DeepCCS	[M+Na]+	215.515	30932474
AllCCS	[M+H]+	209.8	32859911
AllCCS	[M+H-H2O]+	207.3	32859911
AllCCS	[M+NH4]+	212.1	32859911
AllCCS	[M+Na]+	212.7	32859911
AllCCS	[M-H]-	206.3	32859911
AllCCS	[M+Na-2H]-	206.8	32859911
AllCCS	[M+HCOO]-	207.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kanzonol G	COC1=CC2=C(C(=O)C(CO2)C2=C(O)C(CC=C(C)C)=C(O)C=C2)C(O)=C1CC=C(C)C	4866.8	Standard polar	33892256
Kanzonol G	COC1=CC2=C(C(=O)C(CO2)C2=C(O)C(CC=C(C)C)=C(O)C=C2)C(O)=C1CC=C(C)C	3373.5	Standard non polar	33892256
Kanzonol G	COC1=CC2=C(C(=O)C(CO2)C2=C(O)C(CC=C(C)C)=C(O)C=C2)C(O)=C1CC=C(C)C	3687.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kanzonol G,1TMS,isomer #1	COC1=CC2=C(C(=O)C(C3=CC=C(O)C(CC=C(C)C)=C3O[Si](C)(C)C)CO2)C(O)=C1CC=C(C)C	3523.1	Semi standard non polar	33892256
Kanzonol G,1TMS,isomer #2	COC1=CC2=C(C(=O)C(C3=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C3O)CO2)C(O)=C1CC=C(C)C	3521.9	Semi standard non polar	33892256
Kanzonol G,1TMS,isomer #3	COC1=CC2=C(C(=O)C(C3=CC=C(O)C(CC=C(C)C)=C3O)CO2)C(O[Si](C)(C)C)=C1CC=C(C)C	3590.4	Semi standard non polar	33892256
Kanzonol G,2TMS,isomer #1	COC1=CC2=C(C(=O)C(C3=CC=C(O)C(CC=C(C)C)=C3O[Si](C)(C)C)CO2)C(O[Si](C)(C)C)=C1CC=C(C)C	3446.1	Semi standard non polar	33892256
Kanzonol G,2TMS,isomer #2	COC1=CC2=C(C(=O)C(C3=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C3O[Si](C)(C)C)CO2)C(O)=C1CC=C(C)C	3438.8	Semi standard non polar	33892256
Kanzonol G,2TMS,isomer #3	COC1=CC2=C(C(=O)C(C3=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C3O)CO2)C(O[Si](C)(C)C)=C1CC=C(C)C	3467.4	Semi standard non polar	33892256
Kanzonol G,3TMS,isomer #1	COC1=CC2=C(C(=O)C(C3=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C3O[Si](C)(C)C)CO2)C(O[Si](C)(C)C)=C1CC=C(C)C	3407.8	Semi standard non polar	33892256
Kanzonol G,1TBDMS,isomer #1	COC1=CC2=C(C(=O)C(C3=CC=C(O)C(CC=C(C)C)=C3O[Si](C)(C)C(C)(C)C)CO2)C(O)=C1CC=C(C)C	3756.3	Semi standard non polar	33892256
Kanzonol G,1TBDMS,isomer #2	COC1=CC2=C(C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O)CO2)C(O)=C1CC=C(C)C	3771.1	Semi standard non polar	33892256
Kanzonol G,1TBDMS,isomer #3	COC1=CC2=C(C(=O)C(C3=CC=C(O)C(CC=C(C)C)=C3O)CO2)C(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C	3818.7	Semi standard non polar	33892256
Kanzonol G,2TBDMS,isomer #1	COC1=CC2=C(C(=O)C(C3=CC=C(O)C(CC=C(C)C)=C3O[Si](C)(C)C(C)(C)C)CO2)C(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C	3846.2	Semi standard non polar	33892256
Kanzonol G,2TBDMS,isomer #2	COC1=CC2=C(C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O[Si](C)(C)C(C)(C)C)CO2)C(O)=C1CC=C(C)C	3907.6	Semi standard non polar	33892256
Kanzonol G,2TBDMS,isomer #3	COC1=CC2=C(C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O)CO2)C(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C	3897.6	Semi standard non polar	33892256
Kanzonol G,3TBDMS,isomer #1	COC1=CC2=C(C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3O[Si](C)(C)C(C)(C)C)CO2)C(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C	3977.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol G GC-MS (Non-derivatized) - 70eV, Positive	splash10-00gm-2426900000-4b7304f6cd81c89d4902	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol G GC-MS (3 TMS) - 70eV, Positive	splash10-00rl-1004039000-2e085a5e2b1aeb64741d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol G GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol G GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol G 10V, Positive-QTOF	splash10-000i-1044900000-77c5533ad4e683b6139f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol G 20V, Positive-QTOF	splash10-0a59-9657600000-9736994778a02bcd28df	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol G 40V, Positive-QTOF	splash10-0aor-9341200000-0a9a9018c65289052285	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol G 10V, Negative-QTOF	splash10-000i-0010900000-fda79ac2f21c625c295b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol G 20V, Negative-QTOF	splash10-06tk-0292400000-04fd8a63b4bb43103edc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol G 40V, Negative-QTOF	splash10-004i-0911000000-00306626d2abbac4d216	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol G 10V, Positive-QTOF	splash10-0059-0009100000-25df92ea9144a83d225a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol G 20V, Positive-QTOF	splash10-05rr-0129000000-89e732774b8735f9ee01	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol G 40V, Positive-QTOF	splash10-0a7i-4449000000-ef3399408cdc356fbc4e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol G 10V, Negative-QTOF	splash10-000i-0030900000-b97acde226281a17cdab	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol G 20V, Negative-QTOF	splash10-000i-0125900000-b52f78113eef5cf475e9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol G 40V, Negative-QTOF	splash10-0a4l-1339400000-a154c50371c1fe30c4d3	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB020404

KNApSAcK ID

C00019333

Chemspider ID

35014973

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752866

PDB ID

Not Available

ChEBI ID

175542

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1884741

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Kanzonol G (HMDB0040613)

MOL for HMDB0040613 (Kanzonol G)

3D MOL for HMDB0040613 (Kanzonol G)

3D SDF for HMDB0040613 (Kanzonol G)

3D-SDF for HMDB0040613 (Kanzonol G)

PDB for HMDB0040613 (Kanzonol G)

3D PDB for HMDB0040613 (Kanzonol G)

SMILES for HMDB0040613 (Kanzonol G)

INCHI for HMDB0040613 (Kanzonol G)

Structure for HMDB0040613 (Kanzonol G)

3D Structure for HMDB0040613 (Kanzonol G)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra