Summary

IMPPAT Phytochemical identifier: IMPHY010567

Phytochemical name: Gentisin

Synonymous chemical names:
1,7-dihydroxy-3-methoxyxanthone, gentianic acid, gentianin, gentisin

External chemical identifiers:
CID:5281636, ChEMBL:CHEMBL3093478, ChEBI:5324, ZINC:ZINC000004098527, FDASRS:K57MOP2HM0, SureChEMBL:SCHEMBL996402, MolPort-006-111-319

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O

InChI:
InChI=1S/C14H10O5/c1-18-8-5-10(16)13-12(6-8)19-11-3-2-7(15)4-9(11)14(13)17/h2-6,15-16H,1H3

InChIKey:
XOXYHGOIRWABTC-UHFFFAOYSA-N

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

Functional groups:
c=O, cO, cOC, 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: Polyketides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Plant xanthones

NP-Likeness score: 1.186

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Chemical structure download