Summary

IMPPAT Phytochemical identifier: IMPHY003591

Phytochemical name: (15E)-12-hydroxy-13,19-didehydrosenecionan-11,16-dione

Synonymous chemical names:
spartioidine

External chemical identifiers:
CID:6504360, ChEMBL:CHEMBL1591009, ChEBI:136405, ZINC:ZINC000004042314, MolPort-002-516-490

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Chemical structure information

SMILES:
C/C=C/1CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3

InChI:
InChI=1S/C18H23NO5/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/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-/m1/s1

InChIKey:
FCEVNJIUIMLVML-ARDNGTNNSA-N

DeepSMILES:
C/C=CCC=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, C=C(C)C, CC=C(C)C, CN(C)C, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC(=C)C(=O)OC2CCN3CC=C(COC(=O)C1)C23

Scaffold Graph/Node level:
CC1CC(O)OCC2CCN3CCC(OC(O)C(C)C1)C23

Scaffold Graph level:
CC1CCC2CCC3CCC(CC(C)C(C)CC(C)C1)C23

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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: 2.861

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Chemical structure download