| Phytochemical Name : Xanthoxin |
| PCNDIDX0009 |
| Pubchem CID : 5282222 |
| Molecular formula: C15H22O3 |
| Canonical SMILES : CC(=CC=O)C=CC12C(CC(CC1(O2)C)O)(C)C |
Synonymes : Xanthoxin|2-cis,4-trans-Xanthoxin|8066-07-7|(2Z,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-methylpenta-2,4-dienal|SCHEMBL98130|CHEBI:32304|DTXSID601035303|(1S-(1alpha(2Z,4E),4alpha,6alpha))-5-(4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo(4.1.0)hept-1-yl)-3-methylpenta-2,4-dienal|[1s-[1Alpha(2Z,4E),4alpha,6alpha]]-5-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-3-methylpenta-2,4-dienal|EINECS 232-513-2|Q5933737|(2Z,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3-methylpenta-2,4-dienal|[1S-[1 alpha(E,E),4 alpha,6 alpha]]-5-(4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-methyl-2,4-pentadienal mixt. with [1S-[1 alpha(Z,E),4 alpha,6 alpha]]-5-(4-Hydroxy-2,2,6 trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-methyl-2,4-pentadienal|2,4-Pentadienal, 5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-methyl-, (2Z,4E)- |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 2.620 |
| Log Po/w (XLOGP3) : 2.040 |
| Log Po/w (WLOGP) : 2.400 |
| Log Po/w (MLOGP) : 1.660 |
| Log Po/w (SILICOS-IT) : 3.440 |
| Consensus Log Po/w : 2.430 |