| Phytochemical Name : Alkannin beta,beta-dimethylacrylate |
| PCNDIDA0052 |
| Pubchem CID : 442720 |
| Molecular formula: C21H22O6 |
| Canonical SMILES : CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C |
Synonymes : b,b-Dimethylacrylalkannin|Alkannin beta,beta-dimethylacrylate|34539-65-6|Alkannin senecioate|NCIMech_000202|CHEBI:2579|CHEMBL513640|beta,beta-dimethyl-acry-lalkannin|beta,beta-Dimethylacryloylalkannin|[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate|Crotonic acid, 3-methyl-, 2-ester with 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone|AC1L9DAH|O-Senecioylalkannin|SureCN4284806|SCHEMBL4284806|HY-N5112A|5162-01-6|CCG-35291|s3302|AKOS016844263|MS-25953|CS-0016971|FT-0698295|Q27105725|[(1S)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 3-methylbut-2-enoate |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 3.680 |
| Log Po/w (XLOGP3) : 4.980 |
| Log Po/w (WLOGP) : 3.640 |
| Log Po/w (MLOGP) : 1.430 |
| Log Po/w (SILICOS-IT) : 3.880 |
| Consensus Log Po/w : 3.520 |