Summary

IMPPAT Phytochemical identifier: IMPHY011227

Phytochemical name: Methylophiopogonanone B

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

External chemical identifiers:
CID:46886723, ChEMBL:CHEMBL1098293, ZINC:ZINC000013327529, MolPort-027-720-890

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Chemical structure information

SMILES:
COc1ccc(cc1)C[C@@H]1COc2c(C1=O)c(O)c(c(c2C)O)C

InChI:
InChI=1S/C19H20O5/c1-10-16(20)11(2)19-15(17(10)21)18(22)13(9-24-19)8-12-4-6-14(23-3)7-5-12/h4-7,13,20-21H,8-9H2,1-3H3/t13-/m1/s1

InChIKey:
UFMAZRUMVFVHLY-CYBMUJFWSA-N

DeepSMILES:
COcccccc6))C[C@@H]COccC6=O))cO)ccc6C))O))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2OCC1Cc1ccccc1

Scaffold Graph/Node level:
OC1C(CC2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C(CC2CCCCC2)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: 1.604

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Chemical structure download