Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003845

Phytochemical name: Velutin

Synonymous chemical names:
velutin, velutin(4,5-dihydroxy-3',7-dimethoxyflavone), Velutin, 4',5-dihydroxy-3',7-dimethoxyflavone

External chemical identifiers:
CID:CID_5464381, ChEMBL:CHEMBL508292, ZINC:ZINC000005732373, FDASRS:CT1Q4E0I0W, SureChEMBL:SCHEMBL5804380, MolPort-004-964-320

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3

InChIKey:
ROCUOVBWAWAQFD-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)occc6=O)))cccccc6)OC)))O

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

Link to spectral information:
MSBNK-Fiocruz-FIO00270, MSBNK-Fiocruz-FIO00269, MSBNK-Fiocruz-FIO00268, MSBNK-Fiocruz-FIO00271, MSBNK-Fiocruz-FIO00267, MSBNK-Fiocruz-FIO00266, MSBNK-Fiocruz-FIO00265, MSBNK-Fiocruz-FIO00264, MSBNK-Fiocruz-FIO00263, MSBNK-Fiocruz-FIO00262

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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: 1.102

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Chemical structure download