[(3S,9R,12aS)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate
| Internal ID | b4557b25-9335-4eef-807e-938a5ab4a614 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | [(3S,9R,12aS)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate |
| SMILES (Canonical) | CC1=CCC(C(=CCC2(CCC(C2CC1=O)(C(C)C)O)C)C)OC(=O)C |
| SMILES (Isomeric) | CC1=CC[C@H](C(=CC[C@@]2(CC[C@@](C2CC1=O)(C(C)C)O)C)C)OC(=O)C |
| InChI | InChI=1S/C22H34O4/c1-14(2)22(25)12-11-21(6)10-9-16(4)19(26-17(5)23)8-7-15(3)18(24)13-20(21)22/h7,9,14,19-20,25H,8,10-13H2,1-6H3/t19-,20?,21-,22+/m1/s1 |
| InChI Key | LLFWQKZULMFCLD-XCSKNGGISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [(3S,9R,12aS)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/251d3920-8719-11ee-a35b-27e7fbe4c257.jpg "2D Structure of [(3S,9R,12aS)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.21% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.05% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.23% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.79% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.58% | 94.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.58% | 93.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.30% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.17% | 85.14% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.92% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.62% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.45% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.02% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.52% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.39% | 93.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.28% | 91.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.15% | 90.00% |
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.
| There are no matching plants. |
| PubChem | 163194063 |
| LOTUS | LTS0078108 |
| wikiData | Q105153506 |