Summary

IMPPAT Phytochemical identifier: IMPHY011399

Phytochemical name: 5,2'-Dihydroxy-7,8,6'-trimethoxyflavanone

Synonymous chemical names:
(.+-.)-5,2'-dihydroxy-7,8,6'-trimethoxyflavanone, flavanone,5,2' -dihydroxy-7,8,6'-trimethoxy

External chemical identifiers:
CID:13889019

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Chemical structure information

SMILES:
COc1cccc(c1C1CC(=O)c2c(O1)c(OC)c(cc2O)OC)O

InChI:
InChI=1S/C18H18O7/c1-22-12-6-4-5-9(19)16(12)13-7-10(20)15-11(21)8-14(23-2)17(24-3)18(15)25-13/h4-6,8,13,19,21H,7H2,1-3H3

InChIKey:
VMQDQHXQQHJNDD-UHFFFAOYSA-N

DeepSMILES:
COcccccc6CCC=O)ccO6)cOC))ccc6O)))OC))))))))))O

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: 1.529

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Chemical structure download