Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011733

Phytochemical name: 2-(3,4-Dimethoxyphenyl)-7-hydroxy-4H-chromen-4-one

Synonymous chemical names:
7-hydroxy-3',4'-dimethoxyflavone, Flavone, 7-hydroxy-3',4'-dimethoxy

External chemical identifiers:
CID:CID_5378518, ChEMBL:CHEMBL345778, ZINC:ZINC000005640361, FDASRS:5JN0O0F1KZ, SureChEMBL:SCHEMBL4400168, MolPort-047-110-216

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Chemical structure information

SMILES:
COc1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2)O

InChI:
InChI=1S/C17H14O5/c1-20-14-6-3-10(7-17(14)21-2)15-9-13(19)12-5-4-11(18)8-16(12)22-15/h3-9,18H,1-2H3

InChIKey:
MEDOAKSPIIOKFU-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))))ccc=O)cco6)cccc6))O

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

Link to spectral information:
MSBNK-BS-BS003577, MSBNK-BS-BS003756, MSBNK-BS-BS003755, MSBNK-BS-BS003754, MSBNK-BS-BS003753, MSBNK-BS-BS003752, MSBNK-BS-BS003751, MSBNK-BS-BS003750, MSBNK-BS-BS003583, MSBNK-BS-BS003582, MSBNK-BS-BS003581, MSBNK-BS-BS003580, MSBNK-BS-BS003579, MSBNK-BS-BS003578, MSBNK-BS-BS003757, MSBNK-BS-BS003584

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

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: Flavones

NP-Likeness score: 0.705

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Chemical structure download