| Phytochemical Name : Gelsemin |
| PCNDIDG0041 |
| Pubchem CID : 5390854 |
| Molecular formula: C20H22N2O2 |
| Canonical SMILES : CN1CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C |
Synonymes : GELSEMINE|509-15-9|Gelsemin|UNII-5Y13A78Z72|5Y13A78Z72|4-27-00-07526 (Beilstein Handbook Reference)|HSDB 3488|EINECS 208-095-2|NSC 21729|BRN 5406576|(3R-(3alpha,4abeta,5alpha,8alpha,8abeta,9S*,10S*))-5-ethenyl-3,4,4a,5,6,7,8,8a-octahydro-7-methylspiro(3,5,8-ethanylylidene-1H-pyrano(3,4-c)pyridine-10,3'-(3H)indol)-2'(1',H)-one|NSC-21729|gelsemine free base|Spiro(3,5,8-ethanylylidene-1H-pyrano(3,4-c)pyridine-10,3'-(3H)indol)-2'(1'H)-one, 5-ethenyl-3,4,4a,5,6,7,8,8a-octahydro-7-methyl-, (3R-(3alpha,4abeta,5alpha,8alpha,8abeta,9S*,10S*))-|(+)-Gelsemine|GELSEMIN [HSDB]|GELSEMINE [MI]|GELSEMINE [WHO-DD]|GELSEMINE, (+)-|CHEMBL521561|BDBM50459893|MFCD00082347|s9294|CCG-267730|AC-34231|Spiro(3,5,8-ethanylylidene-1H-pyrano(3,4-c)pyridine-10,3'-(3H)indol)-2'(1'H)-one, 5-ethenyl-3,4,4a,5,6,7,8,8a-octahydro-7-methyl-, (3R,3'S,4aR,5S,8S,8aS,9S)-|(3R-(3.ALPHA.,4A.BETA.,5.ALPHA.,8.ALPHA.,8A.BETA.,9S*,10S*))-5-ETHENYL-3,4,4A,5,6,7,8,8A-OCTAHYDRO-7-METHYLSPIRO(3,5,8-ETHANYLYLIDENE-1H-PYRANO(3,4-C)PYRIDINE-10,3'-(3H)INDOL)-2'(1'H)-ONE|SPIRO(3,5,8-ETHANYLYLIDENE-1H-PYRANO(3,4-C)PYRIDINE-10,3'-(3H)INDOL)-2'(1'H)-ONE, 5-ETHENYL-3,4,4A,5,6,7,8,8A-OCTAHYDRO-7-METHYL-, (3R-(3.ALPHA.,4A.BETA.,5.ALPHA.,8.ALPHA.,8.ABETA.,9S*,10S*))- |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 2.740 |
| Log Po/w (XLOGP3) : 1.780 |
| Log Po/w (WLOGP) : 1.080 |
| Log Po/w (MLOGP) : 2.490 |
| Log Po/w (SILICOS-IT) : 2.370 |
| Consensus Log Po/w : 2.090 |