Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004724

Phytochemical name: Acetyllycopsamine

Synonymous chemical names:
7-acetyl-lycopsamine, acetyllycopsamine

External chemical identifiers:
CID:CID_156006, ChEBI:CHEBI:80703

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Chemical structure information

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

InChI:
InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14+,15+,17-/m0/s1

InChIKey:
RKDOFSJTBIDAHX-OFSOMGBPSA-N

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

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

Link to spectral information:
MSBNK-NaToxAq-NA003137, MSBNK-NaToxAq-NA003138, MSBNK-NaToxAq-NA003499, MSBNK-NaToxAq-NA003503, MSBNK-NaToxAq-NA003501, MSBNK-NaToxAq-NA003502, MSBNK-NaToxAq-NA003136, MSBNK-NaToxAq-NA003500, MSBNK-NaToxAq-NA003135, MSBNK-NaToxAq-NA003134, MSBNK-NaToxAq-NA002359, MSBNK-NaToxAq-NA002757, MSBNK-NaToxAq-NA002756, MSBNK-NaToxAq-NA002755, MSBNK-NaToxAq-NA002754, MSBNK-NaToxAq-NA002363, MSBNK-NaToxAq-NA002362, MSBNK-NaToxAq-NA002361, MSBNK-NaToxAq-NA002360, MSBNK-NaToxAq-NA002758

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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: 2.084

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Chemical structure download