Summary

IMPPAT Phytochemical identifier: IMPHY006671

Phytochemical name: 1,7-Dihydroxy-3,6-dimethoxy-9H-xanthen-9-one

Synonymous chemical names:
1,7-dihydroxy-3,6-dimethoxyxanthone

External chemical identifiers:
CID:71363145

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)oc1c(c2=O)cc(c(c1)OC)O

InChI:
InChI=1S/C15H12O6/c1-19-7-3-10(17)14-13(4-7)21-11-6-12(20-2)9(16)5-8(11)15(14)18/h3-6,16-17H,1-2H3

InChIKey:
QLUQJJQNWLPDOM-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)occc6=O))cccc6)OC)))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: 1.183

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Chemical structure download