[(3R,4aS,5S,6S,6aS,10aS,10bR)-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate
| Internal ID | 1be83bbe-d1a4-4b09-9124-2365542738a3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3R,4aS,5S,6S,6aS,10aS,10bR)-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2C(CCCC2(C3C(=O)CC(OC3(C1O)C)(C)C=C)C)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1[C@@H]2[C@](CCCC2(C)C)([C@H]3C(=O)C[C@](O[C@@]3([C@H]1O)C)(C)C=C)C |
| InChI | InChI=1S/C22H34O5/c1-8-20(5)12-14(24)16-21(6)11-9-10-19(3,4)17(21)15(26-13(2)23)18(25)22(16,7)27-20/h8,15-18,25H,1,9-12H2,2-7H3/t15-,16+,17-,18-,20-,21+,22-/m0/s1 |
| InChI Key | BHHYRGMRSFZNGV-SUCLLAFCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O5 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [(3R,4aS,5S,6S,6aS,10aS,10bR)-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5e71b240-8658-11ee-972f-1fad84838aba.jpg "2D Structure of [(3R,4aS,5S,6S,6aS,10aS,10bR)-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate")
| 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 | 97.55% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.74% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.36% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.33% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.20% | 91.49% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.03% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.66% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.62% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.07% | 89.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.34% | 82.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.32% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.31% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.24% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.94% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.91% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.80% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.06% | 97.50% |
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.
| Plectranthus barbatus |
| PubChem | 15601055 |
| LOTUS | LTS0072707 |
| wikiData | Q104935977 |