Summary

IMPPAT Phytochemical identifier: IMPHY007793

Phytochemical name: Datin

Synonymous chemical names:
datin

External chemical identifiers:
CID:44258715, ZINC:ZINC000014756800, SureChEMBL:SCHEMBL777545

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1O

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

InChIKey:
HKLUUHOGFLPVLP-UHFFFAOYSA-N

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

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: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.242

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Chemical structure download