(3,11-Dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
| Internal ID | ab83b880-dd4d-4cc7-850e-0b4c3e81bfc3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C3C(CC4CC3(CC(C2C1(C)C)O)C(=O)C4=C)O)C |
| SMILES (Isomeric) | CC(=O)OC1CCC2(C3C(CC4CC3(CC(C2C1(C)C)O)C(=O)C4=C)O)C |
| InChI | InChI=1S/C22H32O5/c1-11-13-8-14(24)18-21(5)7-6-16(27-12(2)23)20(3,4)17(21)15(25)10-22(18,9-13)19(11)26/h13-18,24-25H,1,6-10H2,2-5H3 |
| InChI Key | AFWHPJJUZOPPFV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of (3,11-Dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e20deed0-8615-11ee-b39c-8551710df0da.jpg "2D Structure of (3,11-Dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.88% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.39% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.71% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.67% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.17% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.47% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.42% | 98.95% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.84% | 95.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.80% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.38% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.00% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.50% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.54% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.41% | 97.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.18% | 97.05% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.58% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.05% | 95.56% |
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.
| Isodon excisus |
| Isodon inflexus |
| PubChem | 13874227 |
| LOTUS | LTS0082274 |
| wikiData | Q104911596 |