[(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] (Z)-2-methylbut-2-enoate
| Internal ID | d2cc3974-fa57-4e78-b956-af5f32f7c642 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC(C2(C3CCC(OC3(C(=O)CC2C1(C)C)C)(C)C=C)C)O |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1C[C@H]([C@]2([C@@H]3CC[C@@](O[C@]3(C(=O)C[C@@H]2C1(C)C)C)(C)C=C)C)O |
| InChI | InChI=1S/C25H38O5/c1-9-15(3)21(28)29-20-14-18(26)24(7)16-11-12-23(6,10-2)30-25(16,8)19(27)13-17(24)22(20,4)5/h9-10,16-18,20,26H,2,11-14H2,1,3-8H3/b15-9-/t16-,17+,18+,20-,23+,24-,25+/m0/s1 |
| InChI Key | ZZEBQVDEECYCPL-IFBVJMAYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O5 |
| Molecular Weight | 418.60 g/mol |
| Exact Mass | 418.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of [(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/0d1dc680-8563-11ee-a366-bf3009dd5873.jpg "2D Structure of [(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] (Z)-2-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 | 97.03% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.42% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.01% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.52% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.29% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.75% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.24% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.64% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.14% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.91% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.49% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.22% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.17% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.75% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.61% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.02% | 98.95% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.74% | 98.99% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 80.66% | 90.48% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.07% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.00% | 95.89% |
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.
| Helichrysum ambiguum |
| PubChem | 163020094 |
| LOTUS | LTS0241086 |
| wikiData | Q105386719 |