Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003526

Phytochemical name: N-Nitrosoguvacoline

Synonymous chemical names:
n-nitrosoguvacoline

External chemical identifiers:
CID:CID_62103, ChEMBL:CHEMBL165231, ChEBI:CHEBI:82512, ZINC:ZINC000005700803

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Chemical structure information

SMILES:
COC(=O)C1=CCCN(C1)N=O

InChI:
InChI=1S/C7H10N2O3/c1-12-7(10)6-3-2-4-9(5-6)8-11/h3H,2,4-5H2,1H3

InChIKey:
NXEUEKXJAAVKCT-UHFFFAOYSA-N

DeepSMILES:
COC=O)C=CCCNC6)N=O

Functional groups:
CC=C(C(=O)OC)C, CN(N=O)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCNCC1

Scaffold Graph/Node level:
C1CCNCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Piperidine alkaloids

NP-Likeness score: 0.424

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Chemical structure download