Summary

IMPPAT Phytochemical identifier: IMPHY014609

Phytochemical name: (2S)-6-hydroxy-5,7,8-trimethoxy-2-phenyl-2,3-dihydrochromen-4-one

Synonymous chemical names:
isopedicin

External chemical identifiers:
CID:102004576, ZINC:ZINC000014728481, MolPort-039-338-316

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Chemical structure information

SMILES:
COc1c2O[C@@H](CC(=O)c2c(c(c1OC)O)OC)c1ccccc1

InChI:
InChI=1S/C18H18O6/c1-21-15-13-11(19)9-12(10-7-5-4-6-8-10)24-16(13)18(23-3)17(22-2)14(15)20/h4-8,12,20H,9H2,1-3H3/t12-/m0/s1

InChIKey:
CSVYPJWNGKLMJM-LBPRGKRZSA-N

DeepSMILES:
COccO[C@@H]CC=O)c6ccc%10OC)))O))OC))))))cccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 1.505

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Chemical structure download