Summary

IMPPAT Phytochemical identifier: IMPHY013557

Phytochemical name: 1,5,6-Trihydroxy-3-methoxy-9H-xanthen-9-one

Synonymous chemical names:
1,5,6-trihydroxy-3-methoxyxanthone, 1,5,6-trihydroxy-3-methoxyxanthone (iii)

External chemical identifiers:
CID:86219227, ZINC:ZINC000014764384

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)oc1c(c2=O)ccc(c1O)O

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

InChIKey:
JHOYIGDPCIBYKV-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)occc6=O))cccc6O))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: 1.364

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Chemical structure download