Summary

IMPPAT Phytochemical identifier: IMPHY012863

Phytochemical name: 1,3,5,6-Tetrahydroxyxanthone

Synonymous chemical names:
1,3,5,6-tetrahydroxy-xanthone, 1,3,5,6-tetrahydroxyxanthone

External chemical identifiers:
CID:5479774, ChEMBL:CHEMBL448040, ZINC:ZINC000014764374, SureChEMBL:SCHEMBL2313484, MolPort-029-943-142

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)oc1c(c2=O)ccc(c1O)O

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

InChIKey:
CCEBJWKUMKKCDF-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)occc6=O))cccc6O))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: 1.662

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Chemical structure download