Summary

IMPPAT Phytochemical identifier: IMPHY008695

Phytochemical name: Abrine

Synonymous chemical names:
(+)-abrine, abrine

External chemical identifiers:
CID:160511, ChEMBL:CHEMBL552941, ChEBI:57283, ZINC:ZINC000000056981, FDASRS:P57TWL22IX, SureChEMBL:SCHEMBL18778, MolPort-003-932-771

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Chemical structure information

SMILES:
CN[C@H](C(=O)O)Cc1c[nH]c2c1cccc2

InChI:
InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1

InChIKey:
CZCIKBSVHDNIDH-NSHDSACASA-N

DeepSMILES:
CN[C@H]C=O)O))Ccc[nH]cc5cccc6

Functional groups:
CC(=O)O, CNC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2[nH]ccc2c1

Scaffold Graph/Node level:
C1CCC2NCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids, Dipeptides

NP-Likeness score: 0.356

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Chemical structure download