Summary

IMPPAT Phytochemical identifier: IMPHY005465

Phytochemical name: 1,5,6-Trihydroxyxanthone

Synonymous chemical names:
1,5,6-trihydroxyxanthone, mesuaxanthone b, mesuaxanthones b

External chemical identifiers:
CID:5281652, ChEMBL:CHEMBL3093483, ChEBI:6786, ZINC:ZINC000006525318, SureChEMBL:SCHEMBL149545

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Chemical structure information

SMILES:
Oc1c(O)ccc2c1oc1cccc(c1c2=O)O

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

InChIKey:
QVQLOWQNIFSVLU-UHFFFAOYSA-N

DeepSMILES:
OccO)cccc6occcccc6c%10=O)))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: 1.334

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Chemical structure download