Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001435

Phytochemical name: Lycopsamine

Synonymous chemical names:
Lycopsamine, lycopsamine

External chemical identifiers:
CID:CID_107938, ChEBI:CHEBI:6598, FDASRS:UER4ET3OHI

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Chemical structure information

SMILES:
O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O

InChI:
InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1

InChIKey:
SFVVQRJOGUKCEG-ZGFBFQLVSA-N

DeepSMILES:
O[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@@][C@@H]O)C))CC)C))O

Functional groups:
CO, CN(C)C, CC=C(C)C, COC(C)=O

Link to spectral information:
MSBNK-NaToxAq-NA003115, MSBNK-NaToxAq-NA003483, MSBNK-NaToxAq-NA003482, MSBNK-NaToxAq-NA003481, MSBNK-NaToxAq-NA003480, MSBNK-NaToxAq-NA003479, MSBNK-NaToxAq-NA003118, MSBNK-NaToxAq-NA003117, MSBNK-NaToxAq-NA003116, MSBNK-NaToxAq-NA003114, MSBNK-NaToxAq-NA002735, MSBNK-NaToxAq-NA002737, MSBNK-NaToxAq-NA002736, MSBNK-NaToxAq-NA002738, MSBNK-NaToxAq-NA002734, MSBNK-NaToxAq-NA002343, MSBNK-NaToxAq-NA002342, MSBNK-NaToxAq-NA002341, MSBNK-NaToxAq-NA002340, MSBNK-NaToxAq-NA002339

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCN2C1

Scaffold Graph/Node level:
C1CC2CCCN2C1

Scaffold Graph level:
C1CC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.054

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Chemical structure download