Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015505

Phytochemical name: Senecivernine

Synonymous chemical names:
senecivernine

External chemical identifiers:
CID:CID_442764, ChEMBL:CHEMBL3349185, ChEBI:CHEBI:9109, FDASRS:F02OSN86GE

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Chemical structure information

SMILES:
C=C1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@H]([C@H]1C)C)(C)O

InChI:
InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+/m0/s1

InChIKey:
FLUOSFVUPTUYEX-QHOAOGIMSA-N

DeepSMILES:
C=CC=O)O[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@][C@@H][C@H]%15C))C))C)O

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

Link to spectral information:
MSBNK-NaToxAq-NA003498, MSBNK-NaToxAq-NA003130, MSBNK-NaToxAq-NA003497, MSBNK-NaToxAq-NA003496, MSBNK-NaToxAq-NA003495, MSBNK-NaToxAq-NA003494, MSBNK-NaToxAq-NA003133, MSBNK-NaToxAq-NA003132, MSBNK-NaToxAq-NA003131, MSBNK-NaToxAq-NA003129, MSBNK-NaToxAq-NA002358, MSBNK-NaToxAq-NA002752, MSBNK-NaToxAq-NA002751, MSBNK-NaToxAq-NA002750, MSBNK-NaToxAq-NA002749, MSBNK-NaToxAq-NA002357, MSBNK-NaToxAq-NA002356, MSBNK-NaToxAq-NA002355, MSBNK-NaToxAq-NA002354, MSBNK-NaToxAq-NA002753

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC(=O)OCC2=CCN3CCC(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: Phenylpropanoids and polyketides

ClassyFire Class: Macrolides and analogues

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.836

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Chemical structure download