Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009960

Phytochemical name: Gentiacaulein

Synonymous chemical names:
gentiacaulein, Gentiacaulein

External chemical identifiers:
CID:CID_5281634, ChEMBL:CHEMBL467590, ChEBI:CHEBI:5313

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)oc1c(c2=O)c(OC)c(cc1)O

InChI:
InChI=1S/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-10-4-3-8(16)15(20-2)13(10)14(12)18/h3-6,16-17H,1-2H3

InChIKey:
WYOSCUWDVFHQFY-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)occc6=O))cOC))ccc6))O

Functional groups:
cOC, cO, coc, c=O

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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: 1.484

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Chemical structure download