Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007654

Phytochemical name: Senecionine N-oxide

Synonymous chemical names:
senecionine n-oxide

External chemical identifiers:
CID:CID_5380876, ChEMBL:CHEMBL471683, ChEBI:CHEBI:52070, ZINC:ZINC000004963259, MolPort-046-153-831

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Chemical structure information

SMILES:
C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-]

InChI:
InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1

InChIKey:
PLGBHVNNYDZWGZ-GPUZEBNTSA-N

DeepSMILES:
C/C=C/C[C@@H]C)[C@@]C)O)C=O)OCC=CC[N+][C@H]5[C@H]OC/%15=O)))CC5))))[O-]

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

Link to spectral information:
MSBNK-NaToxAq-NA000729, MSBNK-NaToxAq-NA000730, MSBNK-NaToxAq-NA000761, MSBNK-NaToxAq-NA003598, MSBNK-NaToxAq-NA000763, MSBNK-NaToxAq-NA000728, MSBNK-NaToxAq-NA000764, MSBNK-NaToxAq-NA000765, MSBNK-NaToxAq-NA002454, MSBNK-NaToxAq-NA002455, MSBNK-NaToxAq-NA002456, MSBNK-NaToxAq-NA002457, MSBNK-NaToxAq-NA002458, MSBNK-NaToxAq-NA003232, MSBNK-NaToxAq-NA002850, MSBNK-NaToxAq-NA002851, MSBNK-NaToxAq-NA002852, MSBNK-NaToxAq-NA002853, MSBNK-NaToxAq-NA003229, MSBNK-NaToxAq-NA003230, MSBNK-NaToxAq-NA003231, MSBNK-NaToxAq-NA003233, MSBNK-NaToxAq-NA003594, MSBNK-NaToxAq-NA003595, MSBNK-NaToxAq-NA003596, MSBNK-NaToxAq-NA003597, MSBNK-NaToxAq-NA000727, MSBNK-NaToxAq-NA002849, MSBNK-NaToxAq-NA000726, MSBNK-NaToxAq-NA000762, MSBNK-NaToxAq-NA000685, MSBNK-NaToxAq-NA000686, MSBNK-NaToxAq-NA000436, MSBNK-NaToxAq-NA000437, MSBNK-NaToxAq-NA000438, MSBNK-NaToxAq-NA000439, MSBNK-NaToxAq-NA000486, MSBNK-NaToxAq-NA000487, MSBNK-NaToxAq-NA000488, MSBNK-NaToxAq-NA000489, MSBNK-NaToxAq-NA000490, MSBNK-NaToxAq-NA000536, MSBNK-NaToxAq-NA000537, MSBNK-NaToxAq-NA000538, MSBNK-NaToxAq-NA000440, MSBNK-NaToxAq-NA000540, MSBNK-NaToxAq-NA000586, MSBNK-NaToxAq-NA000587, MSBNK-NaToxAq-NA000588, MSBNK-NaToxAq-NA000589, MSBNK-NaToxAq-NA000590, MSBNK-NaToxAq-NA000636, MSBNK-NaToxAq-NA000637, MSBNK-NaToxAq-NA000638, MSBNK-NaToxAq-NA000639, MSBNK-NaToxAq-NA000682, MSBNK-NaToxAq-NA000683, MSBNK-NaToxAq-NA000684, MSBNK-NaToxAq-NA000539

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC(=O)OCC2=CC[NH+]3CCC(OC1=O)C23

Scaffold Graph/Node level:
CC1CCCC(O)OCC2CCN3CCC(OC1O)C23

Scaffold Graph level:
CC1CCCC(C)C(C)CC2CCC3CCC(CC1)C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP-Likeness score: 3.365

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Chemical structure download