Summary

IMPPAT Phytochemical identifier: IMPHY016908

Phytochemical name: 5,3'-Dihydroxy-6,7,4'-trimethoxyflavanone

Synonymous chemical names:
5,3'-dihydroxy-6,7,4'-trimethoxy flavanone

External chemical identifiers:
CID:13871373, SureChEMBL:SCHEMBL382207

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Chemical structure information

SMILES:
COc1cc2OC(CC(=O)c2c(c1OC)O)c1ccc(c(c1)O)OC

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

InChIKey:
PSQNZFFDWLQECV-UHFFFAOYSA-N

DeepSMILES:
COcccOCCC=O)c6cc%10OC)))O)))))cccccc6)O))OC

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: 1.594

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Chemical structure download