Summary

IMPPAT Phytochemical identifier: IMPHY005018

Phytochemical name: Gentiatibetine

Synonymous chemical names:
gentiatibetine

External chemical identifiers:
CID:5317559, ChEBI:173740

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Chemical structure information

SMILES:
OC1OCCc2c1c(C)ncc2

InChI:
InChI=1S/C9H11NO2/c1-6-8-7(2-4-10-6)3-5-12-9(8)11/h2,4,9,11H,3,5H2,1H3

InChIKey:
HCBOYQSYWSEVID-UHFFFAOYSA-N

DeepSMILES:
OCOCCcc6cC)ncc6

Functional groups:
cC(O)OC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(cn1)COCC2

Scaffold Graph/Node level:
C1CC2CCOCC2CN1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyranopyridines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: 1.219

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Chemical structure download