Summary

IMPPAT Phytochemical identifier: IMPHY006308

Phytochemical name: Aminoethylcysteine ketimine decarboxylated dimer

Synonymous chemical names:
aminoethylcysteine ketimine decarboxylated dimer

External chemical identifiers:
CID:6425567, SureChEMBL:SCHEMBL4155225

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Chemical structure information

SMILES:
O=C1C2=C(C3N1CCSC3)SCCN2

InChI:
InChI=1S/C9H12N2OS2/c12-9-7-8(14-3-1-10-7)6-5-13-4-2-11(6)9/h6,10H,1-5H2

InChIKey:
AAFINAHKSLUCFK-UHFFFAOYSA-N

DeepSMILES:
O=CC=CCN5CCSC6))))))SCCN6

Functional groups:
CN1CC2=C(NCCS2)C1=O, CSC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=C(SCCN2)C2CSCCN12

Scaffold Graph/Node level:
OC1C2NCCSC2C2CSCCN12

Scaffold Graph level:
CC1C2CCCCC2C2CCCCC12

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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: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP-Likeness score: -0.186

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Chemical structure download