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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:15 UTC

Update Date

2022-03-07 02:52:38 UTC

HMDB ID

HMDB0030660

Secondary Accession Numbers

HMDB30660

Metabolite Identification

Common Name

Casticin

Description

Casticin, also known as vitexicarpin or VX-5 CPD, belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, casticin is considered to be a flavonoid. Casticin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Casticin.

Structure

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


  Mrv0541 05061305252D          

 27 29  0  0  0  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 13  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 23  1  1  0  0  0  0
 23 11  1  0  0  0  0
 24  2  1  0  0  0  0
 24 13  1  0  0  0  0
 25  3  1  0  0  0  0
 25 18  1  0  0  0  0
 26  4  1  0  0  0  0
 26 19  1  0  0  0  0
 27 12  1  0  0  0  0
 27 17  1  0  0  0  0
M  END

HMDB0030660
     RDKit          3D
Casticin
 45 47  0  0  0  0  0  0  0  0999 V2000
    7.0120   -0.3792    1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557   -1.0117    1.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027   -0.7167    1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992    0.1983    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259    0.4911   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -0.0878    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    0.1994   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459   -0.6182    0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -0.4785   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -1.3847    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727   -1.2420   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543   -2.1223    0.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3603   -3.1929    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1288   -0.2009   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4461   -0.0373   -1.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2917    0.7507   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    0.7384   -1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233    1.7351   -2.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    0.5721   -1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953    1.4250   -1.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703    2.3869   -2.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    1.2523   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    2.1726   -1.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    3.3708   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441   -1.0231    1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -1.3299    1.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -2.2512    2.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9432   -0.8692    1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9856   -0.5391    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9594    0.6913    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    0.6809   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    1.1924   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228   -2.1875    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2311   -3.8766    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356   -3.7321    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485   -2.8659    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3641    0.5437   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0790    0.4535    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0846    1.8230   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982    2.4976   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382    4.2059   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    3.5444   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251    3.2521    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402   -1.4994    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202   -2.5310    3.2434 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
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 22  7  2  0
 19  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 10 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 27 45  1  0
M  END


  Mrv0541 05061305252D          

 27 29  0  0  0  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 13  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 23  1  1  0  0  0  0
 23 11  1  0  0  0  0
 24  2  1  0  0  0  0
 24 13  1  0  0  0  0
 25  3  1  0  0  0  0
 25 18  1  0  0  0  0
 26  4  1  0  0  0  0
 26 19  1  0  0  0  0
 27 12  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030660

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3

> <INCHI_KEY>
PJQLSMYMOKWUJG-UHFFFAOYSA-N

> <FORMULA>
C19H18O8

> <MOLECULAR_WEIGHT>
374.3414

> <EXACT_MASS>
374.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
37.66345092353501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.4032436996666666

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.585625015829745

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.824787677036765

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3117113436107655

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
97.04119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
casticin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030660
     RDKit          3D
Casticin
 45 47  0  0  0  0  0  0  0  0999 V2000
    7.0120   -0.3792    1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557   -1.0117    1.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027   -0.7167    1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992    0.1983    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259    0.4911   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -0.0878    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    0.1994   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459   -0.6182    0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -0.4785   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -1.3847    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727   -1.2420   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543   -2.1223    0.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3603   -3.1929    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1288   -0.2009   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4461   -0.0373   -1.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2917    0.7507   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    0.7384   -1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233    1.7351   -2.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    0.5721   -1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953    1.4250   -1.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703    2.3869   -2.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    1.2523   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    2.1726   -1.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    3.3708   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441   -1.0231    1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -1.3299    1.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -2.2512    2.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9432   -0.8692    1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9856   -0.5391    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9594    0.6913    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    0.6809   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    1.1924   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228   -2.1875    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2311   -3.8766    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356   -3.7321    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485   -2.8659    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3641    0.5437   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0790    0.4535    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0846    1.8230   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982    2.4976   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382    4.2059   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    3.5444   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251    3.2521    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402   -1.4994    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202   -2.5310    3.2434 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
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 22  7  2  0
 19  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 10 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 27 45  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   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    6    9                                                       
CONECT    6    5   11                                                       
CONECT    7    9   10                                                       
CONECT    8   12   13                                                       
CONECT    9    5    7   17                                                  
CONECT   10    7   11   20                                                  
CONECT   11    6   10   23                                                  
CONECT   12    8   14   27                                                  
CONECT   13    8   18   24                                                  
CONECT   14   12   15   16                                                  
CONECT   15   14   18   21                                                  
CONECT   16   14   19   22                                                  
CONECT   17    9   19   27                                                  
CONECT   18   13   15   25                                                  
CONECT   19   16   17   26                                                  
CONECT   20   10                                                            
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23    1   11                                                       
CONECT   24    2   13                                                       
CONECT   25    3   18                                                       
CONECT   26    4   19                                                       
CONECT   27   12   17                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0030660
HETATM    1  C1  UNL     1       7.012  -0.379   1.337  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.856  -1.012   1.834  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.603  -0.717   1.307  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.499   0.198   0.298  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.226   0.491  -0.229  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.079  -0.088   0.211  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.735   0.199  -0.259  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.246  -0.618   0.126  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.491  -0.479  -0.222  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.450  -1.385   0.230  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.773  -1.242  -0.135  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.754  -2.122   0.293  1.00  0.00           O  
HETATM   13  C10 UNL     1      -4.360  -3.193   1.131  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.129  -0.201  -0.945  1.00  0.00           C  
HETATM   15  O4  UNL     1      -5.446  -0.037  -1.324  1.00  0.00           O  
HETATM   16  C12 UNL     1      -6.292   0.751  -0.511  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.204   0.738  -1.427  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.623   1.735  -2.218  1.00  0.00           O  
HETATM   19  C14 UNL     1      -1.896   0.572  -1.048  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.895   1.425  -1.452  1.00  0.00           C  
HETATM   21  O6  UNL     1      -1.170   2.387  -2.190  1.00  0.00           O  
HETATM   22  C16 UNL     1       0.439   1.252  -1.062  1.00  0.00           C  
HETATM   23  O7  UNL     1       1.341   2.173  -1.523  1.00  0.00           O  
HETATM   24  C17 UNL     1       1.515   3.371  -0.735  1.00  0.00           C  
HETATM   25  C18 UNL     1       2.244  -1.023   1.252  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.469  -1.330   1.786  1.00  0.00           C  
HETATM   27  O8  UNL     1       3.575  -2.251   2.801  1.00  0.00           O  
HETATM   28  H1  UNL     1       7.943  -0.869   1.672  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.986  -0.539   0.219  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.959   0.691   1.559  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.382   0.681  -0.080  1.00  0.00           H  
HETATM   32  H5  UNL     1       3.214   1.192  -1.035  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.123  -2.188   0.865  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.231  -3.877   1.189  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.536  -3.732   0.582  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.048  -2.866   2.128  1.00  0.00           H  
HETATM   37  H10 UNL     1      -7.364   0.544  -0.771  1.00  0.00           H  
HETATM   38  H11 UNL     1      -6.079   0.453   0.544  1.00  0.00           H  
HETATM   39  H12 UNL     1      -6.085   1.823  -0.692  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.298   2.498  -2.694  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.038   4.206  -1.280  1.00  0.00           H  
HETATM   42  H15 UNL     1       2.594   3.544  -0.522  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.025   3.252   0.251  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.340  -1.499   1.620  1.00  0.00           H  
HETATM   45  H18 UNL     1       4.420  -2.531   3.243  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   25
CONECT    7    8   22   22
CONECT    8    9
CONECT    9   10   10   19
CONECT   10   11   33
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   34   35   36
CONECT   14   15   17
CONECT   15   16
CONECT   16   37   38   39
CONECT   17   18   19   19
CONECT   18   40
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24
CONECT   24   41   42   43
CONECT   25   26   26   44
CONECT   26   27
CONECT   27   45
END

HMDB0030660
     RDKit          3D
Casticin
 45 47  0  0  0  0  0  0  0  0999 V2000
    7.0120   -0.3792    1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557   -1.0117    1.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027   -0.7167    1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992    0.1983    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259    0.4911   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -0.0878    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    0.1994   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459   -0.6182    0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -0.4785   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -1.3847    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7727   -1.2420   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543   -2.1223    0.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3603   -3.1929    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1288   -0.2009   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4461   -0.0373   -1.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2917    0.7507   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    0.7384   -1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233    1.7351   -2.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    0.5721   -1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953    1.4250   -1.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703    2.3869   -2.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    1.2523   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    2.1726   -1.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    3.3708   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441   -1.0231    1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -1.3299    1.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -2.2512    2.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9432   -0.8692    1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9856   -0.5391    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9594    0.6913    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    0.6809   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    1.1924   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228   -2.1875    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2311   -3.8766    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356   -3.7321    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485   -2.8659    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3641    0.5437   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0790    0.4535    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0846    1.8230   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982    2.4976   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382    4.2059   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    3.5444   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251    3.2521    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402   -1.4994    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202   -2.5310    3.2434 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
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 22  7  2  0
 19  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 10 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 27 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3',5-Dihydroxy-3,4',6,7-tetramethoxyflavone	ChEBI
3,6,7,4'-Tetra-O-methyl-5,3'-dihydroxyflavone	ChEBI
5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one	ChEBI
Quercetagetin 3,6,7,4'-tetramethyl ether	ChEBI
Vitexicarpin	ChEBI
5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-benzopyran-4-one, 9ci	HMDB
VX-5 CPD	HMDB

Chemical Formula

C₁₉H₁₈O₈

Average Molecular Weight

374.3414

Monoisotopic Molecular Weight

374.100167552

IUPAC Name

5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one

Traditional Name

casticin

CAS Registry Number

479-91-4

SMILES

COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1

InChI Identifier

InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3

InChI Key

PJQLSMYMOKWUJG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

3-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
3-methoxychromone
Chromone
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dihydroxyflavone (CHEBI:69355 )
tetramethoxyflavone (CHEBI:69355 )
Flavones and Flavonols (LMPK12113010 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030660)

Cellular substructure

Membrane (HMDB: HMDB0030660)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030660)

Source

Endogenous

Endogenous (HMDB: HMDB0030660)

Plant

Plant (HMDB: HMDB0030660)

Exogenous

Food

Food (HMDB: HMDB0030660)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Antineoplastic agent

Antitumor (HMDB: HMDB0030660)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	186 - 187 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	120.7 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	0.047 g/L	ALOGPS
logP	2.71	ALOGPS
logP	2.4	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.82	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.04 m³·mol⁻¹	ChemAxon
Polarizability	37.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	189.671	31661259
DarkChem	[M-H]-	189.954	31661259
DeepCCS	[M+H]+	184.63	30932474
DeepCCS	[M-H]-	182.272	30932474
DeepCCS	[M-2H]-	216.216	30932474
DeepCCS	[M+Na]+	191.444	30932474
AllCCS	[M+H]+	187.0	32859911
AllCCS	[M+H-H2O]+	183.9	32859911
AllCCS	[M+NH4]+	189.8	32859911
AllCCS	[M+Na]+	190.6	32859911
AllCCS	[M-H]-	189.0	32859911
AllCCS	[M+Na-2H]-	188.8	32859911
AllCCS	[M+HCOO]-	188.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Casticin	COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1	5200.8	Standard polar	33892256
Casticin	COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1	3337.0	Standard non polar	33892256
Casticin	COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1	3333.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Casticin,1TMS,isomer #1	COC1=CC=C(C2=C(OC)C(=O)C3=C(O)C(OC)=C(OC)C=C3O2)C=C1O[Si](C)(C)C	3251.9	Semi standard non polar	33892256
Casticin,1TMS,isomer #2	COC1=CC=C(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(OC)C=C3O2)C=C1O	3295.0	Semi standard non polar	33892256
Casticin,2TMS,isomer #1	COC1=CC=C(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(OC)C=C3O2)C=C1O[Si](C)(C)C	3140.7	Semi standard non polar	33892256
Casticin,1TBDMS,isomer #1	COC1=CC=C(C2=C(OC)C(=O)C3=C(O)C(OC)=C(OC)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	3479.6	Semi standard non polar	33892256
Casticin,1TBDMS,isomer #2	COC1=CC=C(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(OC)C=C3O2)C=C1O	3523.2	Semi standard non polar	33892256
Casticin,2TBDMS,isomer #1	COC1=CC=C(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(OC)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	3606.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Casticin EI-B (Non-derivatized)	splash10-05fr-0219000000-b10838d2170a87f5e165	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Casticin EI-B (Non-derivatized)	splash10-05fr-0219000000-b10838d2170a87f5e165	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Casticin GC-MS (Non-derivatized) - 70eV, Positive	splash10-053v-0509000000-3c486251240acc73601f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Casticin GC-MS (2 TMS) - 70eV, Positive	splash10-0uk9-2040950000-41a30081cfab516b49ec	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Casticin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Casticin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Casticin LC-ESI-QTOF , positive-QTOF	splash10-004i-0009000000-d6ed5ef9f799861207f2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Casticin LC-ESI-QTOF , positive-QTOF	splash10-004i-0009000000-4d2c493586b5fcd4d1df	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Casticin LC-ESI-QTOF , positive-QTOF	splash10-004i-0009000000-30bcb251b9d26fc58a19	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Casticin LC-ESI-QTOF , positive-QTOF	splash10-014j-0029000000-cd7ecf683ac9e2989c0e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Casticin LC-ESI-QTOF , positive-QTOF	splash10-01ba-0097000000-3aea04e29566d8b04391	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Casticin 20V, Positive-QTOF	splash10-004i-0009000000-4d2c493586b5fcd4d1df	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Casticin 10V, Positive-QTOF	splash10-004i-0009000000-d6ed5ef9f799861207f2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Casticin 30V, Positive-QTOF	splash10-004i-0009000000-30bcb251b9d26fc58a19	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Casticin 40V, Positive-QTOF	splash10-014j-0029000000-cd7ecf683ac9e2989c0e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Casticin 50V, Positive-QTOF	splash10-01ba-0097000000-08ea29548c97e948b7bf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Casticin 50V, Positive-QTOF	splash10-01ba-0097000000-3aea04e29566d8b04391	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Casticin 20V, Positive-QTOF	splash10-004i-0009000000-ecd3dc4f22417f1612dd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Casticin 40V, Positive-QTOF	splash10-014j-0029000000-8ec7d8150aa7af0de5f0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Casticin 10V, Positive-QTOF	splash10-004i-0009000000-17db282d5ed22e89f45b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casticin 10V, Positive-QTOF	splash10-004i-0009000000-a37f820453b95f34a4b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casticin 20V, Positive-QTOF	splash10-004i-0109000000-aa9b05dea6c3bf2433b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casticin 40V, Positive-QTOF	splash10-00fr-4916000000-34aca43cde82c271932b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casticin 10V, Negative-QTOF	splash10-00di-0009000000-ba74d1d25778133e0c3b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casticin 20V, Negative-QTOF	splash10-00di-0009000000-971a885656c794ea67d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casticin 40V, Negative-QTOF	splash10-004r-1594000000-ba5dc940c1512a3bfc5d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casticin 10V, Positive-QTOF	splash10-004i-0009000000-15f06bca4340439c6e17	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casticin 20V, Positive-QTOF	splash10-004i-0009000000-f1599d663315c885ab8a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casticin 40V, Positive-QTOF	splash10-002b-2915000000-f2d86e14d56da92c9ebb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casticin 10V, Negative-QTOF	splash10-00di-0009000000-0766b1754fab3c43817b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casticin 20V, Negative-QTOF	splash10-00di-0309000000-952e721a3f25d056f180	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

FDB002570

KNApSAcK ID

C00004705

Chemspider ID

4474632

KEGG Compound ID

Not Available

BioCyc ID

CPD-14856

BiGG ID

Not Available

Wikipedia Link

Casticin

METLIN ID

Not Available

PubChem Compound

5315263

PDB ID

Not Available

ChEBI ID

69355

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1701571

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Kobayakawa J, Sato-Nishimori F, Moriyasu M, Matsukawa Y: G2-M arrest and antimitotic activity mediated by casticin, a flavonoid isolated from Viticis Fructus (Vitex rotundifolia Linne fil.). Cancer Lett. 2004 May 10;208(1):59-64. [PubMed:15105046 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Casticin (HMDB0030660)

MOL for HMDB0030660 (Casticin)

3D MOL for HMDB0030660 (Casticin)

3D SDF for HMDB0030660 (Casticin)

3D-SDF for HMDB0030660 (Casticin)

PDB for HMDB0030660 (Casticin)

3D PDB for HMDB0030660 (Casticin)

SMILES for HMDB0030660 (Casticin)

INCHI for HMDB0030660 (Casticin)

Structure for HMDB0030660 (Casticin)

3D Structure for HMDB0030660 (Casticin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra