Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010563

Phytochemical name: Lasiocarpine N-oxide

Synonymous chemical names:
lasiocarpine-n-oxide, lasiocarpine n-oxide

External chemical identifiers:
CID:CID_5458800, FDASRS:A5T652CQAX

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Chemical structure information

SMILES:
CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C

InChI:
InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17+,21-,22?/m0/s1

InChIKey:
AABILZKQMVKFHP-LRBDFNDQSA-N

DeepSMILES:
CO[C@H][C@@]CO)C)C))C=O)OCC=CC[N+][C@H]5[C@H]CC5))OC=O)/C=C\C))/C))))))[O-]))))))))O))C

Functional groups:
COC, CO, COC(C)=O, CC=C(C)C, C[N+]([O-])(C)C, C/C=C(/C)C(=O)OC

Link to spectral information:
MSBNK-NaToxAq-NA003250, MSBNK-NaToxAq-NA003618, MSBNK-NaToxAq-NA003617, MSBNK-NaToxAq-NA003616, MSBNK-NaToxAq-NA003615, MSBNK-NaToxAq-NA003614, MSBNK-NaToxAq-NA003253, MSBNK-NaToxAq-NA003252, MSBNK-NaToxAq-NA003251, MSBNK-NaToxAq-NA003249, MSBNK-NaToxAq-NA002475, MSBNK-NaToxAq-NA002872, MSBNK-NaToxAq-NA002871, MSBNK-NaToxAq-NA002870, MSBNK-NaToxAq-NA002869, MSBNK-NaToxAq-NA002478, MSBNK-NaToxAq-NA002477, MSBNK-NaToxAq-NA002476, MSBNK-NaToxAq-NA002474, MSBNK-NaToxAq-NA002873

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC[NH+]2C1

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-Likeness score: 2.451

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Chemical structure download