Summary

IMPPAT Phytochemical identifier: IMPHY015989

Phytochemical name: 1,3,6-Trihydroxyxanthone

Synonymous chemical names:
xanthone,1-3-6-trihydroxy

External chemical identifiers:
CID:10800304, ChEMBL:CHEMBL468353, ZINC:ZINC000014821941, SureChEMBL:SCHEMBL9838788

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Chemical structure information

SMILES:
Oc1ccc2c(c1)oc1c(c2=O)c(O)cc(c1)O

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

InChIKey:
WRIILVBYWBDSMT-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)occc6=O))cO)ccc6)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: Plant xanthones

NP-Likeness score: 1.378

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Chemical structure download