Summary

IMPPAT Phytochemical identifier: IMPHY009994

Phytochemical name: 8-Demethylsideroxylin

Synonymous chemical names:
5,4-dihydroxy-7-methoxy-6-methyl-flavone(8-demethylsideroxylin), 8-desmethylsideroxilin, 8-desmethylsideroxiylin, 8-desmethylsideroxylin, sideroxylin, 8-demethyl

External chemical identifiers:
CID:44258359, ChEMBL:CHEMBL1819401, ChEBI:69917, ZINC:ZINC000014814969, MolPort-039-141-907

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Chemical structure information

SMILES:
COc1cc2oc(cc(=O)c2c(c1C)O)c1ccc(cc1)O

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

InChIKey:
VQCXCCMCKDSXMQ-UHFFFAOYSA-N

DeepSMILES:
COcccoccc=O)c6cc%10C))O)))))cccccc6))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: 1.263

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Chemical structure download