Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009949

Phytochemical name: Gentianadine

Synonymous chemical names:
gentianadine, Gentianadine

External chemical identifiers:
CID:CID_442532, ChEBI:CHEBI:5314, SureChEMBL:SCHEMBL798279

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Chemical structure information

SMILES:
O=C1OCCc2c1cncc2

InChI:
InChI=1S/C8H7NO2/c10-8-7-5-9-3-1-6(7)2-4-11-8/h1,3,5H,2,4H2

InChIKey:
SIIDHCZFMSEKDS-UHFFFAOYSA-N

DeepSMILES:
O=COCCcc6cncc6

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: 0.302

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Chemical structure download