| Phytochemical Name : Petasin |
| PCNDIDP0057 |
| Pubchem CID : 5281526 |
| Molecular formula: C20H28O3 |
| Canonical SMILES : CC=C(C)C(=O)OC1CCC2=CC(=O)C(CC2(C1C)C)C(=C)C |
Synonymes : Petasin|26577-85-5|(+)-Petasin|UNII-9Z0Q32J0QC|9Z0Q32J0QC|CHEBI:8030|C09706|[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate|2-Butanoic acid, 2-methyl-, 1,2,3,4,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-6-oxo-2-naphthalenyl ester, (1R-(1alpha,2beta(Z),7beta,8aalpha))-|2-Butenoic acid, 2-methyl-, (1R,2R,7S,8aR)-1,2,3,4,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-6-oxo-2-naphthalenyl ester, (2Z)-|AC1NQYL4|PETAFORCE|PETASINE|O-Angeloylsencathenone|SureCN12621121|CHEMBL3291073|SCHEMBL12621121|DTXSID201030056|ZINC05132525|XP173205|Q7171781|(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate|[(1R,2R,7S,8aR)-7-isopropenyl-1,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate|CROTONIC ACID, 2-METHYL-, ESTER WITH 3.ALPHA.-HYDROXY-EREMOPHILA-9,11-DIEN-8-ONE, (Z)- |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 3.680 |
| Log Po/w (XLOGP3) : 4.590 |
| Log Po/w (WLOGP) : 4.390 |
| Log Po/w (MLOGP) : 3.480 |
| Log Po/w (SILICOS-IT) : 4.250 |
| Consensus Log Po/w : 4.080 |