| Phytochemical Name : Solamargine |
| PCNDIDS0125 |
| Pubchem CID : 73611 |
| Molecular formula: C45H73NO15 |
| Canonical SMILES : CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1 |
Synonymes : Solamargine|20311-51-7|Solamargin|UNII-8KG991E7BN|8KG991E7BN|NSC 407810|CHEBI:9185|SOLAMARIN, BETA|beta-D-Glucopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-4))-|C45H73NO15|o-Solanigrine|AC1L2K61|NSC-407810|Curaderm (TN)|(-)-SOLAMARGINE|Solamargin;|A-Solanigrine|D07ORO|.ALPHA.-SOLAMARGINE|.DELTA.-SOLANIGRINE|SOLAMARGINE, (-)-|CHEMBL443114|DTXSID00942456|HY-N0069|MFCD30207844|s9145|AKOS030526705|CCG-270542|DB12700|AS-75093|Q3489126|(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol|BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,22.ALPHA.,25R)-SPIROSOL-5-EN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->4))- |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 5.190 |
| Log Po/w (XLOGP3) : 1.050 |
| Log Po/w (WLOGP) : 0.430 |
| Log Po/w (MLOGP) : -0.730 |
| Log Po/w (SILICOS-IT) : -1.200 |
| Consensus Log Po/w : 0.950 |