[(1S,2S,4S,5S,9R,10S,13R)-5-(hydroxymethyl)-5,9,14-trimethyl-2-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] acetate
| Internal ID | 7a6b303e-054b-4a7c-a9d6-62c4fa822828 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1S,2S,4S,5S,9R,10S,13R)-5-(hydroxymethyl)-5,9,14-trimethyl-2-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] acetate |
| SMILES (Canonical) | CC1=CC23CC1CCC2C4(CCCC(C4CC3OC(=O)C)(C)CO)C |
| SMILES (Isomeric) | CC1=C[C@@]23C[C@H]1CC[C@H]2[C@@]4(CCC[C@]([C@H]4C[C@@H]3OC(=O)C)(C)CO)C |
| InChI | InChI=1S/C22H34O3/c1-14-11-22-12-16(14)6-7-17(22)21(4)9-5-8-20(3,13-23)18(21)10-19(22)25-15(2)24/h11,16-19,23H,5-10,12-13H2,1-4H3/t16-,17+,18-,19+,20-,21+,22-/m1/s1 |
| InChI Key | OFNWUWHDGCNABD-ZCILTOTFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O3 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4S,5S,9R,10S,13R)-5-(hydroxymethyl)-5,9,14-trimethyl-2-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a8a618d0-8596-11ee-b310-bb05114f4482.jpg "2D Structure of [(1S,2S,4S,5S,9R,10S,13R)-5-(hydroxymethyl)-5,9,14-trimethyl-2-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] 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 | 94.91% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.12% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.66% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.64% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.38% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.45% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.94% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.13% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.12% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.74% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.70% | 92.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.11% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.07% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.42% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.20% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.11% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.31% | 94.75% |
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.
| Sideritis arguta |
| Sideritis italica |
| PubChem | 163090957 |
| LOTUS | LTS0273444 |
| wikiData | Q105191305 |