Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005469

Phytochemical name: Gentianine

Synonymous chemical names:
Gentianine, gentianine

External chemical identifiers:
CID:CID_354616, ChEBI:CHEBI:28981, ZINC:ZINC000001530467, FDASRS:C2PD310UXB, SureChEMBL:SCHEMBL2216852, MolPort-002-507-225

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Chemical structure information

SMILES:
C=Cc1cncc2c1CCOC2=O

InChI:
InChI=1S/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2

InChIKey:
DFNZYFAJQPLJFI-UHFFFAOYSA-N

DeepSMILES:
C=Cccnccc6CCOC6=O

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

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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, Terpenoids

NP Classifier Superclass: Nicotinic acid alkaloids, Pseudoalkaloids

NP Classifier Class: Pyridine alkaloids, Terpenoid alkaloids

NP-Likeness score: 1.208

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Chemical structure download