Summary

IMPPAT Phytochemical identifier: IMPHY000643

Phytochemical name: Ophiopogonone A

Synonymous chemical names:
ophiopogonone a

External chemical identifiers:
CID:10087732, ChEBI:81113, ZINC:ZINC000013481907

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Chemical structure information

SMILES:
Oc1cc2occ(c(=O)c2c(c1C)O)Cc1ccc2c(c1)OCO2

InChI:
InChI=1S/C18H14O6/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/h2-3,5-7,19-20H,4,8H2,1H3

InChIKey:
BBYSWXUKFBVXAO-UHFFFAOYSA-N

DeepSMILES:
Occcoccc=O)c6cc%10C))O))))Ccccccc6)OCO5

Functional groups:
c1cOCO1, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(Cc2ccc3c(c2)OCO3)coc2ccccc12

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: Homoisoflavones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 1.226

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Chemical structure download