3-Methyl-2-butenoic acid 2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-2,10-dihydroxy-4b,8,8-trimethyl-2-isopropylphenanthren-9-yl ester
| Internal ID | 9a7e5d1d-0d51-4e22-82a6-5b369f965b1f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2,10-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-9-yl) 3-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O4/c1-15(2)13-19(26)29-21-20(27)17-14-25(28,16(3)4)12-9-18(17)24(7)11-8-10-23(5,6)22(21)24/h13-14,16,18,20-22,27-28H,8-12H2,1-7H3 |
| InChI Key | KEENXIBOPJRZDN-UHFFFAOYSA-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 | 5.30 |
| 3-Methyl-2-butenoic acid 2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-2,10-dihydroxy-4b,8,8-trimethyl-2-isopropylphenanthren-9-yl ester |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.96% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.61% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.62% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.80% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.41% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.50% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.09% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.02% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.81% | 93.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.66% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.17% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.96% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.76% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.60% | 97.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.40% | 83.82% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.94% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.66% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.29% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.26% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.19% | 86.33% |
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.
| Solidago juncea |
| PubChem | 71438011 |
| LOTUS | LTS0227152 |
| wikiData | Q105139909 |