Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017054

Phytochemical name: 5,3'-Dihydroxy-7,8,4'-trimethoxyflavanone

Synonymous chemical names:
5,3'-dihydroxy-7,8,4'-trimethoxy flavanone

External chemical identifiers:
CID:CID_13871369, SureChEMBL:SCHEMBL2124058

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Chemical structure information

SMILES:
COc1c(OC)cc(c2c1OC(CC2=O)c1ccc(c(c1)O)OC)O

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

InChIKey:
MMTSVOIHKKKIHX-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6OCCC6=O)))cccccc6)O))OC))))))))))O

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

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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: 1.618

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Chemical structure download