| Phytochemical Name : Gedunine |
| PCNDIDG0039 |
| Pubchem CID : 3458 |
| Molecular formula: C28H34O7 |
| Canonical SMILES : CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C45C(O4)C(=O)OC(C5(CC3)C)C6=COC=C6)C)C)(C)C |
Synonymes : gedunin|Gedunine|MLS002706531|2753-30-2|16,17-Seco-24-nor-5.alpha.,13.alpha.,14.beta.,17.alpha.-chola-1,20,22-trien-16-oic acid, 14,15.beta.:21,23-diepoxy-7.alpha.,17-dihydroxy-4,4,8-trimethyl-3-oxo-, 16,17-lactone, acetate|D-Homo-24-nor-17-oxachola-1,20,22-triene-3,16-dione, 7-(acetyloxy)-14,15:21,23-diepoxy-4,4,8-trimethyl-, (5.alpha.,7.alpha.,13.alpha.,14.beta.,15.beta.,17a.alpha.)-|C28H34O7|C28-H34-O7|NSC-113497|CHEMBL2004035|SCHEMBL17603575|DTXSID10859763|NSC113497|NCI60_000302|SMR001573935|1-(3-Furyl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-1,3,3a,4b,5,6,6a,7,8,10a,10b,11,12,12a-tetradecahydronaphtho[2,1-f]oxireno[2,3-d]isochromen-5-yl acetate #|10-(Furan-3-yl)-4,4,6a,10a,12b-pentamethyl-3,8-dioxo-3,4,4a,5,6,6a,7a,8,10,10a,11,12,12a,12b-tetradecahydrooxireno[c]phenanthro[1,2-d]pyran-6-yl acetate|16,13.alpha.,14.beta.,17.alpha.-chola-1,20,22-trien-16-oic acid, 14,15.beta.:21,23-diepoxy-7.alpha.,17-dihydroxy-4,4,8-trimethyl-3-oxo-, 16,17-lactone, acetate|D-Homo-24-nor-17-oxachola-1,22-triene-3,16-dione, 7-(acetyloxy)-14,15:21,23-diepoxy-4,4,8-trimethyl-, (5.alpha.,7.alpha.,13.alpha.,14.beta.,15.beta.,17a.alpha.)- |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 3.190 |
| Log Po/w (XLOGP3) : 4.220 |
| Log Po/w (WLOGP) : 4.240 |
| Log Po/w (MLOGP) : 2.560 |
| Log Po/w (SILICOS-IT) : 4.440 |
| Consensus Log Po/w : 3.730 |