Summary

IMPPAT Phytochemical identifier: IMPHY010707

Phytochemical name: Datiscetin

Synonymous chemical names:
datiscetin

External chemical identifiers:
CID:5281610, ChEMBL:CHEMBL503168, ChEBI:75107, ZINC:ZINC000006095498, FDASRS:M8C5EH705I, SureChEMBL:SCHEMBL43916

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1O

InChI:
InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H

InChIKey:
WCNLFPKXBGWWDS-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)occc6=O))O))cccccc6O

Functional groups:
c=O, cO, 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: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.506

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Chemical structure download