IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
N-Nitrosoguvacoline
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Predicted human target proteins
Summary
IMPPAT Phytochemical identifier:
IMPHY012204
Phytochemical name:
N-Nitrosoguvacoline
Synonymous chemical names:
n-nitrosoguvacoline
External chemical identifiers:
CID:62103
,
ChEMBL:CHEMBL165231
,
ChEBI:82512
,
ZINC:ZINC000005700803
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)C(=O)OC, CN(C)N=O
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=CCNCC1
Scaffold Graph/Node level:
C1CCNCC1
Scaffold Graph level:
C1CCCCC1
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
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
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