Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013300

Phytochemical name: Ophiopogonone B

Synonymous chemical names:
ophiopogonone b, Ophiopogonone B

External chemical identifiers:
CID:CID_14826840, ChEBI:CHEBI:81114, ZINC:ZINC000013327565

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Chemical structure information

SMILES:
COc1ccc(cc1)Cc1coc2c(c1=O)c(O)c(c(c2)O)C

InChI:
InChI=1S/C18H16O5/c1-10-14(19)8-15-16(17(10)20)18(21)12(9-23-15)7-11-3-5-13(22-2)6-4-11/h3-6,8-9,19-20H,7H2,1-2H3

InChIKey:
DVZDRBCAEIJEEA-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))Cccoccc6=O))cO)ccc6)O))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(Cc2ccccc2)coc2ccccc12

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: Homoisoflavones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 1.139

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Chemical structure download