Summary

IMPPAT Phytochemical identifier: IMPHY010314

Phytochemical name: 1,3,5-Trihydroxyxanthone

Synonymous chemical names:
1,3,5-trihydroxy-xanthones, 1,3,5-trihydroxyxanthone, 1,3,5-trihydroxyxanthones

External chemical identifiers:
CID:5281663, ChEMBL:CHEMBL365234, ChEBI:514, ZINC:ZINC000006567315, SureChEMBL:SCHEMBL4743861, MolPort-039-338-713

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)oc1c(c2=O)cccc1O

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

InChIKey:
XESIWQIMUSNPRO-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)occc6=O))cccc6O

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: 1.596

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Chemical structure download