[(1R,2S,4S,5S,9R,10S,13R,14R)-14-hydroxy-5-(hydroxymethyl)-5,9,14-trimethyl-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
| Internal ID | d2249472-be31-4538-846b-fe7d9737dacb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1R,2S,4S,5S,9R,10S,13R,14R)-14-hydroxy-5-(hydroxymethyl)-5,9,14-trimethyl-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C(CCCC2(C3C14CC(CC3)C(C4)(C)O)C)(C)CO |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@@H]2[C@@](CCC[C@]2([C@H]3[C@]14C[C@@H](CC3)[C@](C4)(C)O)C)(C)CO |
| InChI | InChI=1S/C22H36O4/c1-14(24)26-18-10-17-19(2,13-23)8-5-9-20(17,3)16-7-6-15-11-22(16,18)12-21(15,4)25/h15-18,23,25H,5-13H2,1-4H3/t15-,16+,17-,18+,19-,20+,21-,22-/m1/s1 |
| InChI Key | CIIDMMPURFCERH-OWVRDFCESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O4 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,4S,5S,9R,10S,13R,14R)-14-hydroxy-5-(hydroxymethyl)-5,9,14-trimethyl-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5c508a60-839c-11ee-af50-f1bda6e2bd2f.jpg "2D Structure of [(1R,2S,4S,5S,9R,10S,13R,14R)-14-hydroxy-5-(hydroxymethyl)-5,9,14-trimethyl-2-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 | 96.18% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.14% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.60% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.11% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.98% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.32% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.44% | 96.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.98% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.69% | 95.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.12% | 95.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.12% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.15% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.56% | 92.62% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.46% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.58% | 92.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.14% | 98.10% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.01% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.55% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.11% | 92.94% |
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 congesta |
| PubChem | 162960701 |
| LOTUS | LTS0124210 |
| wikiData | Q104959811 |