| Phytochemical Name : Isopetasin |
| PCNDIDI0097 |
| Pubchem CID : 5318627 |
| Molecular formula: C20H28O3 |
| Canonical SMILES : CC=C(C)C(=O)OC1CCC2=CC(=O)C(=C(C)C)CC2(C1C)C |
Synonymes : Isopetasin|S-isopetasin|469-26-1|UNII-D5LUE47SS6|D5LUE47SS6|(+)-ISOPETASIN|[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate|ISOPETASYL CIS-2-METHYL-2-BUTENOATE|Eremophila-7(11),9-dien-8-one, 3alpha-hydroxy-, 2-methylcrotonate, (Z)-|2-BUTENOIC ACID, 2-METHYL-, (1R,2R,8AR)-1,2,3,4,6,7,8,8A-OCTAHYDRO-1,8A-DIMETHYL-7-(1-METHYLETHYLIDENE)-6-OXO-2-NAPHTHALENYL ESTER, (2Z)-|CHEMBL3291074|XI172482|Q27276126|EREMOPHILA-7(11),9-DIEN-8-ONE, 3.ALPHA.-HYDROXY-, 2-METHYLCROTONATE, (Z)-|CROTONIC ACID, 2-METHYL-, ESTER WITH 3.ALPHA.-HYDROXYEREMOPHILA-7(11),9-DIEN-8-ONE, (Z)-|CROTONIC ACID, 2-METHYL-, ESTER WITH 3alpha-HYDROXYEREMOPHILA-7(11),9-DIEN-8-ONE, (Z)- |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 3.730 |
| Log Po/w (XLOGP3) : 4.550 |
| Log Po/w (WLOGP) : 4.540 |
| Log Po/w (MLOGP) : 3.480 |
| Log Po/w (SILICOS-IT) : 4.360 |
| Consensus Log Po/w : 4.130 |