Summary

IMPPAT Phytochemical identifier: IMPHY007572

Phytochemical name: Ophiopogonanone A

Synonymous chemical names:
ophiopogonanone a

External chemical identifiers:
CID:9996586, ChEBI:81117

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Chemical structure information

SMILES:
O=C1C(COc2c1c(O)c(c(c2)O)C)Cc1ccc2c(c1)OCO2

InChI:
InChI=1S/C18H16O6/c1-9-12(19)6-15-16(17(9)20)18(21)11(7-22-15)4-10-2-3-13-14(5-10)24-8-23-13/h2-3,5-6,11,19-20H,4,7-8H2,1H3

InChIKey:
QBRLTNYECODTFP-UHFFFAOYSA-N

DeepSMILES:
O=CCCOcc6cO)ccc6)O))C)))))))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 Classifier Superclass: Isoflavonoids

NP-Likeness score: 1.622

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Chemical structure download