Summary

IMPPAT Phytochemical identifier: IMPHY012795

Phytochemical name: 1-Hydroxy-2,3,5-trimethoxyxanthen-9-one

Synonymous chemical names:
1-hydroxy,2,3,5-trimethoxyxanthone

External chemical identifiers:
CID:5318372, ZINC:ZINC000014764110, SureChEMBL:SCHEMBL18240045, MolPort-039-063-550

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Chemical structure information

SMILES:
COc1cc2oc3c(OC)cccc3c(=O)c2c(c1OC)O

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

InChIKey:
FFVKXGZKJBHJMS-UHFFFAOYSA-N

DeepSMILES:
COcccoccOC))cccc6c=O)c%10cc%14OC)))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: 1.039

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Chemical structure download