| Phytochemical Name : 12-beta-(Benzoyloxy)daphnetoxin |
| PCNDIDOT0391 |
| Pubchem CID : 124210 |
| Molecular formula: C34H34O10 |
| Canonical SMILES : CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8 |
Synonymes : Genkwadaphnin|55073-32-0|12-beta-(Benzoyloxy)daphnetoxin|BRN 1675425|Daphnetoxin, 12-(benzoyloxy)-, (12beta)-|Daphnetoxin, 12-(benzoyloxy)-, (12-beta)-|[(1R,2R,6S,7S,8R,10S,11S,12R,14R,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate|DTXSID10970422|LS-59190|5,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-6-oxo-2-phenyl-10a-(prop-1-en-2-yl)-3a,3c,4a,5,5a,6,8a,9,10,10a-decahydro-2H,3bH-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-10-yl benzoate |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 3.010 |
| Log Po/w (XLOGP3) : 2.740 |
| Log Po/w (WLOGP) : 2.060 |
| Log Po/w (MLOGP) : 1.630 |
| Log Po/w (SILICOS-IT) : 3.240 |
| Consensus Log Po/w : 2.540 |