Summary

IMPPAT Phytochemical identifier: IMPHY005616

Phytochemical name: 1,3,5,8-Tetrahydroxyxanthone

Synonymous chemical names:
1,3,5,8-tetrahydroxy xanthone, 1,3,5,8-tetrahydroxy-xanthone, 1,3,5,8-tetrahydroxyxanthone, demethylbellidifolin

External chemical identifiers:
CID:5281626, ChEMBL:CHEMBL184574, ChEBI:65480, ZINC:ZINC000006092269, SureChEMBL:SCHEMBL9838546, MolPort-020-005-911

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O

InChI:
InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H

InChIKey:
MPXAWSABMVLIBU-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)occc6=O))cO)ccc6O

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: Polyketides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Methyl xanthones

NP-Likeness score: 1.921

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Chemical structure download