[(1S,4R,6S,9R,10S,13R,14R)-6,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
| Internal ID | 34d416e7-cf71-490a-b6c9-a3c5bac4639f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1S,4R,6S,9R,10S,13R,14R)-6,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CC23CCC4C(C(CCC4(C2CCC1C3)C)O)(C)C)O |
| SMILES (Isomeric) | CC(=O)OC[C@]1(C[C@@]23CC[C@@H]4[C@@]([C@H]2CC[C@@H]1C3)(CC[C@@H](C4(C)C)O)C)O |
| InChI | InChI=1S/C22H36O4/c1-14(23)26-13-22(25)12-21-10-7-16-19(2,3)18(24)8-9-20(16,4)17(21)6-5-15(22)11-21/h15-18,24-25H,5-13H2,1-4H3/t15-,16+,17-,18+,20+,21+,22+/m1/s1 |
| InChI Key | WOHNELZOUBHDQW-UORBNBSKSA-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 | 3.90 |
| AKOS040737339 |
![2D Structure of [(1S,4R,6S,9R,10S,13R,14R)-6,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1ed12720-855a-11ee-a232-67e2005774ea.jpg "2D Structure of [(1S,4R,6S,9R,10S,13R,14R)-6,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 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 | 96.44% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.00% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.80% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.17% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.01% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.76% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.49% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.47% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.68% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.43% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.01% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.85% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.82% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.00% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.44% | 89.05% |
| CHEMBL5028 | O14672 | ADAM10 | 82.17% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.82% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.49% | 95.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.32% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.17% | 92.62% |
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.
| Callicarpa furfuracea |
| PubChem | 101394718 |
| LOTUS | LTS0103855 |
| wikiData | Q105309508 |