[5-Acetyloxy-10-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbutanoate
| Internal ID | 5a36d7a9-211a-4314-b709-db7dffba4b53 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [5-acetyloxy-10-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1CC(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)OC(=O)C)CO)(C)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1CC(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)OC(=O)C)CO)(C)C |
| InChI | InChI=1S/C37H60O6/c1-11-22(2)31(41)43-29-19-32(4,5)18-25-24-12-13-27-34(8)16-15-28(40)33(6,7)26(34)14-17-35(27,9)36(24,10)20-30(42-23(3)39)37(25,29)21-38/h12,22,25-30,38,40H,11,13-21H2,1-10H3 |
| InChI Key | HLIOWYKZGVLMEL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H60O6 |
| Molecular Weight | 600.90 g/mol |
| Exact Mass | 600.43898963 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 7.80 |
| There are no found synonyms. |
![2D Structure of [5-Acetyloxy-10-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/b9de0ab0-854c-11ee-9ceb-03a0ef212666.jpg "2D Structure of [5-Acetyloxy-10-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.98% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.09% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.04% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.69% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.75% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.55% | 96.77% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.16% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.90% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.74% | 82.69% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.45% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.38% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.94% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.80% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.77% | 94.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.61% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.49% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.45% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.26% | 93.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.11% | 96.21% |
| CHEMBL5028 | O14672 | ADAM10 | 80.04% | 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.
| Angelica sinensis |
| Maesa chisia |
| PubChem | 13858048 |
| LOTUS | LTS0264990 |
| wikiData | Q105096569 |