[(2S,3S,4S,4aS,4bS,8aS,10aR)-2-ethenyl-3,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-4-yl] 3-methylbut-2-enoate
| Internal ID | d62d5ffa-9e94-424f-a840-ffae1f295d78 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(2S,3S,4S,4aS,4bS,8aS,10aR)-2-ethenyl-3,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-4-yl] 3-methylbut-2-enoate |
| SMILES (Canonical) | CC(=CC(=O)OC1C2C3(CCCC(C3CCC2(CC(C1O)(C)C=C)O)(C)C)C)C |
| SMILES (Isomeric) | CC(=CC(=O)O[C@H]1[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2(C[C@@]([C@@H]1O)(C)C=C)O)(C)C)C)C |
| InChI | InChI=1S/C25H40O4/c1-8-23(6)15-25(28)13-10-17-22(4,5)11-9-12-24(17,7)20(25)19(21(23)27)29-18(26)14-16(2)3/h8,14,17,19-21,27-28H,1,9-13,15H2,2-7H3/t17-,19-,20+,21+,23+,24-,25+/m0/s1 |
| InChI Key | AOCUPFNRJGWJAN-WUMHCOLQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O4 |
| Molecular Weight | 404.60 g/mol |
| Exact Mass | 404.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4S,4aS,4bS,8aS,10aR)-2-ethenyl-3,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-4-yl] 3-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/fa278790-8651-11ee-b60f-3de153fa38ac.jpg "2D Structure of [(2S,3S,4S,4aS,4bS,8aS,10aR)-2-ethenyl-3,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-4-yl] 3-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.84% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.46% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.02% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.68% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.35% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.68% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.52% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.39% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.47% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.34% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 83.88% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.83% | 93.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.87% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.78% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.71% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.24% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Senecio subrubriflorus |
| PubChem | 163024836 |
| LOTUS | LTS0232630 |
| wikiData | Q104915555 |