Summary

IMPPAT Phytochemical identifier: IMPHY006579

Phytochemical name: Docarpamine

Synonymous chemical names:
carpasemine

External chemical identifiers:
CID:71137, ChEMBL:CHEMBL2106351, ChEBI:31513, ZINC:ZINC000003872347, FDASRS:RPQ57D8S72, SureChEMBL:SCHEMBL219671

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Chemical structure information

SMILES:
CSCC[C@@H](C(=O)NCCc1ccc(c(c1)OC(=O)OCC)OC(=O)OCC)NC(=O)C

InChI:
InChI=1S/C21H30N2O8S/c1-5-28-20(26)30-17-8-7-15(13-18(17)31-21(27)29-6-2)9-11-22-19(25)16(10-12-32-4)23-14(3)24/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,22,25)(H,23,24)/t16-/m0/s1

InChIKey:
ZLVMAMIPILWYHQ-INIZCTEOSA-N

DeepSMILES:
CSCC[C@@H]C=O)NCCcccccc6)OC=O)OCC))))))OC=O)OCC)))))))))))))NC=O)C

Functional groups:
CC(=O)NC, CNC(C)=O, CSC, cOC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: Dipeptides

NP-Likeness score: -0.466

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Chemical structure download