Summary

IMPPAT Phytochemical identifier: IMPHY003163

Phytochemical name: Gentianidine

Synonymous chemical names:
gentianidine

External chemical identifiers:
CID:362908, ChEMBL:CHEMBL2007415, ZINC:ZINC000001618969, FDASRS:35G857GZ2P, SureChEMBL:SCHEMBL4075386

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Chemical structure information

SMILES:
Cc1ncc2c(c1)CCOC2=O

InChI:
InChI=1S/C9H9NO2/c1-6-4-7-2-3-12-9(11)8(7)5-10-6/h4-5H,2-3H2,1H3

InChIKey:
KFJQLAOTTSPBMT-UHFFFAOYSA-N

DeepSMILES:
Ccncccc6)CCOC6=O

Functional groups:
cC(=O)OC, 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: 0.347

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Chemical structure download