Summary

IMPPAT Phytochemical identifier: IMPHY012864

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

Synonymous chemical names:
1,3,5-trihydroxy-6-methoxy-xanthone

External chemical identifiers:
CID:5479775, ZINC:ZINC000014764387

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Chemical structure information

SMILES:
COc1ccc2c(c1O)oc1c(c2=O)c(O)cc(c1)O

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

InChIKey:
YUPPWYNUUOSXAI-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))occc6=O))cO)ccc6)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: 1.555

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Chemical structure download