Summary

IMPPAT Phytochemical identifier: IMPHY013510

Phytochemical name: 1,3,5-Triacetoxyxanthone

Synonymous chemical names:
1,3,5-triacetoxyxanthone

External chemical identifiers:
CID:70689651, ChEMBL:CHEMBL2018436, ZINC:ZINC000014821924

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Chemical structure information

SMILES:
CC(=O)Oc1cc(OC(=O)C)c2c(c1)oc1c(c2=O)cccc1OC(=O)C

InChI:
InChI=1S/C19H14O8/c1-9(20)24-12-7-15(26-11(3)22)17-16(8-12)27-19-13(18(17)23)5-4-6-14(19)25-10(2)21/h4-8H,1-3H3

InChIKey:
MLIXTGRWQUJPCV-UHFFFAOYSA-N

DeepSMILES:
CC=O)OcccOC=O)C)))ccc6)occc6=O))cccc6OC=O)C

Functional groups:
c=O, cOC(C)=O, 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, Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Plant xanthones

NP-Likeness score: 0.699

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Chemical structure download