Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000784

Phytochemical name: Stachydrine

Synonymous chemical names:
stachydrine, l-stachydrine

External chemical identifiers:
CID:CID_115244, ChEMBL:CHEMBL1456892, ChEBI:CHEBI:35280, FDASRS:S1L688345C, SureChEMBL:SCHEMBL232688, MolPort-003-873-296

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Chemical structure information

SMILES:
[O-]C(=O)[C@@H]1CCC[N+]1(C)C

InChI:
InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1

InChIKey:
CMUNUTVVOOHQPW-LURJTMIESA-N

DeepSMILES:
[O-]C=O)[C@@H]CCC[N+]5C)C

Functional groups:
CC(=O)[O-], C[N+](C)(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC[NH2+]C1

Scaffold Graph/Node level:
C1CCNC1

Scaffold Graph level:
C1CCCC1

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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-Likeness score: 1.355

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Chemical structure download