Summary

IMPPAT Phytochemical identifier: IMPHY005431

Phytochemical name: Diosmetin

Synonymous chemical names:
3,5,7-trihydroxy-4-methoxyflavone, diosmetin

External chemical identifiers:
CID:5281612, ChEMBL:CHEMBL90568, ChEBI:4630, ZINC:ZINC000005733652, FDASRS:TWZ37241OT, SureChEMBL:SCHEMBL289337, MolPort-003-665-821

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Chemical structure information

SMILES:
COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)O

InChI:
InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3

InChIKey:
MBNGWHIJMBWFHU-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O)))ccc=O)cco6)cccc6O)))O

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

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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: 1.345

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Chemical structure download