Summary

IMPPAT Phytochemical identifier: IMPHY000898

Phytochemical name: Homostachydrine

Synonymous chemical names:
(s)-homostachydrine

External chemical identifiers:
CID:441447, ChEBI:157781, FDASRS:0465W9H168

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Chemical structure information

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

InChI:
InChI=1S/C8H15NO2/c1-9(2)6-4-3-5-7(9)8(10)11/h7H,3-6H2,1-2H3/t7-/m0/s1

InChIKey:
XULZWQRXYTVUTE-ZETCQYMHSA-N

DeepSMILES:
[O-]C=O)[C@@H]CCCC[N+]6C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC[NH2+]CC1

Scaffold Graph/Node level:
C1CCNCC1

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: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolidine alkaloids

NP-Likeness score: 1.088

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Chemical structure download