Summary

IMPPAT Phytochemical identifier: IMPHY012743

Phytochemical name: Gentisein

Synonymous chemical names:
gentisein

External chemical identifiers:
CID:5281635, ChEMBL:CHEMBL361025, ChEBI:5323, ZINC:ZINC000006094144, FDASRS:0P3G42TQ63, SureChEMBL:SCHEMBL2315926, MolPort-022-397-026

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O

InChI:
InChI=1S/C13H8O5/c14-6-1-2-10-8(3-6)13(17)12-9(16)4-7(15)5-11(12)18-10/h1-5,14-16H

InChIKey:
JJUNZBRHHGLJQW-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)occc6=O))cccc6))O

Functional groups:
c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Methyl xanthones, Plant xanthones

NP-Likeness score: 1.426

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Chemical structure download