Summary

IMPPAT Phytochemical identifier: IMPHY012902

Phytochemical name: Xanthone, 1-hydroxy-2,3,7-trimethoxy-

Synonymous chemical names:
1-hydroxy,2,3,7-trimethoxyxanthone, xanthone, 1-hydroxy-2,3,7-trimethoxy

External chemical identifiers:
CID:6426908, ZINC:ZINC000014764156

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Chemical structure information

SMILES:
COc1ccc2c(c1)c(=O)c1c(o2)cc(c(c1O)OC)OC

InChI:
InChI=1S/C16H14O6/c1-19-8-4-5-10-9(6-8)14(17)13-11(22-10)7-12(20-2)16(21-3)15(13)18/h4-7,18H,1-3H3

InChIKey:
QZDLNSHJLNXZEJ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)c=O)cco6)cccc6O))OC)))OC

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: 0.945

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Chemical structure download