Summary

IMPPAT Phytochemical identifier: IMPHY011238

Phytochemical name: (3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one

Synonymous chemical names:
methyl ophiopogonanone a, methylophiopogananone a, methylophiopogonanone a

External chemical identifiers:
CID:53466984, ZINC:ZINC000013481899, MolPort-020-005-879

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Chemical structure information

SMILES:
O=C1[C@@H](COc2c1c(O)c(C)c(c2C)O)Cc1ccc2c(c1)OCO2

InChI:
InChI=1S/C19H18O6/c1-9-16(20)10(2)19-15(17(9)21)18(22)12(7-23-19)5-11-3-4-13-14(6-11)25-8-24-13/h3-4,6,12,20-21H,5,7-8H2,1-2H3/t12-/m1/s1

InChIKey:
BXTNNJIQILYHJB-GFCCVEGCSA-N

DeepSMILES:
O=C[C@@H]COcc6cO)cC)cc6C))O))))))))Ccccccc6)OCO5

Functional groups:
c1cOCO1, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2OCC1Cc1ccc2c(c1)OCO2

Scaffold Graph/Node level:
OC1C(CC2CCC3OCOC3C2)COC2CCCCC21

Scaffold Graph level:
CC1C(CC2CCC3CCCC3C2)CCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Homoisoflavonoids

ClassyFire Subclass: Homoisoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.649

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Chemical structure download