Summary

IMPPAT Phytochemical identifier: IMPHY010969

Phytochemical name: Senecionine

Synonymous chemical names:
senecionin, senecionine

External chemical identifiers:
CID:5280906, ChEMBL:CHEMBL362153, ChEBI:9107, ZINC:ZINC000095851257, FDASRS:BO6N1U5YG6, SureChEMBL:SCHEMBL896098, MolPort-003-927-243

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Chemical structure information

SMILES:
C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3

InChI:
InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1

InChIKey:
HKODIGSRFALUTA-JTLQZVBZSA-N

DeepSMILES:
C/C=C/C[C@@H]C)[C@@]C)O)C=O)OCC=CCN[C@H]5[C@H]OC/%15=O)))CC5

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

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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: 2.959

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Chemical structure download