[2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-acetyloxyethyl] acetate
| Internal ID | 0e0404b0-5863-4fa7-b739-8dd3c69923a5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-acetyloxyethyl] acetate |
| SMILES (Canonical) | CC(=O)OCC(C1(CCC2C3(CCCC(C3CCC2(O1)C)(C)C)C)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OCC([C@@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2(O1)C)(C)C)C)C)OC(=O)C |
| InChI | InChI=1S/C24H40O5/c1-16(25)27-15-20(28-17(2)26)24(7)14-10-19-22(5)12-8-11-21(3,4)18(22)9-13-23(19,6)29-24/h18-20H,8-15H2,1-7H3/t18-,19+,20?,22-,23+,24-/m0/s1 |
| InChI Key | DDPNMLGNRUJAQD-BVNGZKOSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H40O5 |
| Molecular Weight | 408.60 g/mol |
| Exact Mass | 408.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of [2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-acetyloxyethyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/36f86c80-8556-11ee-8cab-2face7d16b65.jpg "2D Structure of [2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-acetyloxyethyl] 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.37% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.74% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.40% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.18% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.07% | 83.82% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.97% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.92% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.67% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.39% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.52% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.45% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.06% | 95.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.17% | 95.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.14% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.13% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.73% | 98.10% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.54% | 89.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.47% | 100.00% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.17% | 86.67% |
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.
| Grindelia tarapacana |
| PubChem | 15226672 |
| LOTUS | LTS0230992 |
| wikiData | Q104976684 |