Summary

IMPPAT Phytochemical identifier: IMPHY012885

Phytochemical name: 1,3,6-Trihydroxy-5-methoxyxanthone

Synonymous chemical names:
1,3,6-trihydroxy-5-methoxyxanthone

External chemical identifiers:
CID:5493675, ChEBI:174597, ZINC:ZINC000014764385, SureChEMBL:SCHEMBL22325399, MolPort-039-338-645

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Chemical structure information

SMILES:
COc1c(O)ccc2c1oc1cc(O)cc(c1c2=O)O

InChI:
InChI=1S/C14H10O6/c1-19-14-8(16)3-2-7-12(18)11-9(17)4-6(15)5-10(11)20-13(7)14/h2-5,15-17H,1H3

InChIKey:
OIDDYVZHNYQRKQ-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6occcO)ccc6c%10=O)))O

Functional groups:
c=O, cO, cOC, 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: 1.708

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Chemical structure download