[(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-4,6,7,14,16-pentahydroxy-5,5,14-trimethyl-9-methylidene-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
| Internal ID | ee2d6729-4224-47c1-a87c-1ac3c1326cf0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | [(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-4,6,7,14,16-pentahydroxy-5,5,14-trimethyl-9-methylidene-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC23CC(C(C2O)CCC3C(=C)C4C1(C(C(C4O)O)(C)C)O)(C)O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@H]3C(=C)[C@H]4[C@]1(C([C@H]([C@@H]4O)O)(C)C)O)(C)O |
| InChI | InChI=1S/C22H34O7/c1-10-12-6-7-13-17(25)21(12,9-20(13,5)27)8-14(29-11(2)23)22(28)15(10)16(24)18(26)19(22,3)4/h12-18,24-28H,1,6-9H2,2-5H3/t12-,13+,14+,15+,16+,17+,18-,20+,21-,22+/m0/s1 |
| InChI Key | GNHZNTQMUDZLBA-WJISHZKOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H34O7 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-4,6,7,14,16-pentahydroxy-5,5,14-trimethyl-9-methylidene-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/00a79150-85c0-11ee-a807-dbbf0673b654.jpg "2D Structure of [(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-4,6,7,14,16-pentahydroxy-5,5,14-trimethyl-9-methylidene-3-tetracyclo[11.2.1.01,10.04,8]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 | 98.44% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.81% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.18% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.54% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.22% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.27% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.15% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.99% | 94.33% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.54% | 89.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.04% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.49% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.18% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.06% | 92.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.82% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.79% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.40% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.30% | 89.00% |
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.
| Rhododendron molle |
| PubChem | 11452603 |
| LOTUS | LTS0146354 |
| wikiData | Q105012559 |