Summary

IMPPAT Phytochemical identifier: IMPHY005067

Phytochemical name: 6-Demethoxycapillarisin

Synonymous chemical names:
6-demethoxycapillarisin

External chemical identifiers:
CID:5316511, ChEBI:81338, ZINC:ZINC000014775976, SureChEMBL:SCHEMBL4657895, MolPort-039-052-699

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Chemical structure information

SMILES:
Oc1ccc(cc1)Oc1cc(=O)c2c(o1)cc(cc2O)O

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

InChIKey:
UBSCDKPKWHYZNX-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))Occc=O)cco6)cccc6O)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(Oc2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(OC2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(CC2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.503

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Chemical structure download