Summary

IMPPAT Phytochemical identifier: IMPHY009045

Phytochemical name: Odoratin

Synonymous chemical names:
odoratin

External chemical identifiers:
CID:13965473, ChEMBL:CHEMBL469824, ZINC:ZINC000014759160, SureChEMBL:SCHEMBL1248967, MolPort-021-804-517

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Chemical structure information

SMILES:
COc1ccc(cc1O)c1coc2c(c1=O)cc(c(c2)O)OC

InChI:
InChI=1S/C17H14O6/c1-21-14-4-3-9(5-12(14)18)11-8-23-15-7-13(19)16(22-2)6-10(15)17(11)20/h3-8,18-19H,1-2H3

InChIKey:
BYNYZQQDQIQLSO-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O)))ccoccc6=O))cccc6)O))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 0.87

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Chemical structure download