Summary

IMPPAT Phytochemical identifier: IMPHY013068

Phytochemical name: 1,3,5-Trimethoxyxanthone

Synonymous chemical names:
1,3,5-trimethoxyxanthone

External chemical identifiers:
CID:11953368, ChEMBL:CHEMBL186416, SureChEMBL:SCHEMBL8484364

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Chemical structure information

SMILES:
COc1cc(OC)c2c(c1)oc1c(c2=O)cccc1OC

InChI:
InChI=1S/C16H14O5/c1-18-9-7-12(20-3)14-13(8-9)21-16-10(15(14)17)5-4-6-11(16)19-2/h4-8H,1-3H3

InChIKey:
RZTTWIXYIUTQIT-UHFFFAOYSA-N

DeepSMILES:
COcccOC))ccc6)occc6=O))cccc6OC

Functional groups:
c=O, 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: Polyketides

NP Classifier Superclass: Xanthones

NP Classifier Class: Methyl xanthones, Plant xanthones

NP-Likeness score: 0.63

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Chemical structure download