Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009950

Phytochemical name: Gentianamine

Synonymous chemical names:
gentianamine, Gentianamine

External chemical identifiers:
CID:CID_442535, ChEBI:CHEBI:5316

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Chemical structure information

SMILES:
OCC1COC(=O)c2c1c(C=C)cnc2

InChI:
InChI=1S/C11H11NO3/c1-2-7-3-12-4-9-10(7)8(5-13)6-15-11(9)14/h2-4,8,13H,1,5-6H2

InChIKey:
PGWRAJMYNMYBFM-UHFFFAOYSA-N

DeepSMILES:
OCCCOC=O)cc6cC=C))cnc6

Functional groups:
CO, cC(=O)OC, cC=C, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCCc2ccncc21

Scaffold Graph/Node level:
OC1OCCC2CCNCC21

Scaffold Graph level:
CC1CCCC2CCCCC12

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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: 1.909

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Chemical structure download