Temporary LOTUS id | LTS0172395 |
Name | Senecionine |
Canonical SMILES | C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 |
2D SMILES | CC=C1CC(C)C(C)(O)C(=O)OCC2=CCN3CCC(OC1=O)C23 |
IUPAC name | (1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹⁴,¹⁷]heptadec-11-ene-3,8-dione |
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 |
Deep SMILES | could not be computed |
Murcko Framework | O1CC2=CCN3CCC(OCCCCCC1)C23 |