(1R,2R,3R,5R,10R,11R,14S)-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.01,14.02,11.05,10]octadec-8-ene-7,15-dione
| Internal ID | c9ba9697-03fe-4a71-bcb6-6579432de4b8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1R,2R,3R,5R,10R,11R,14S)-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.01,14.02,11.05,10]octadec-8-ene-7,15-dione |
| SMILES (Canonical) | CC1(C2CC(C3(C(C2(C=CC1=O)C)CCC45C3(C4)CCC5=O)C)O)C |
| SMILES (Isomeric) | C[C@]12C=CC(=O)C([C@@H]1C[C@H]([C@@]3([C@@H]2CC[C@@]45[C@@]3(C4)CCC5=O)C)O)(C)C |
| InChI | InChI=1S/C22H30O3/c1-18(2)14-11-17(25)20(4)13(19(14,3)8-6-15(18)23)5-9-21-12-22(20,21)10-7-16(21)24/h6,8,13-14,17,25H,5,7,9-12H2,1-4H3/t13-,14+,17-,19-,20+,21-,22-/m1/s1 |
| InChI Key | XWDCWGUIUXQKTB-OTKSRTPSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O3 |
| Molecular Weight | 342.50 g/mol |
| Exact Mass | 342.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of (1R,2R,3R,5R,10R,11R,14S)-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.01,14.02,11.05,10]octadec-8-ene-7,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/e34956e0-8600-11ee-89d0-b91a8ae09651.jpg "2D Structure of (1R,2R,3R,5R,10R,11R,14S)-3-hydroxy-2,6,6,10-tetramethylpentacyclo[12.3.1.01,14.02,11.05,10]octadec-8-ene-7,15-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.73% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.39% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.34% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.48% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.17% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.71% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.32% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.51% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.32% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.91% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.84% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.03% | 90.71% |
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.
| Ailanthus triphysa |
| PubChem | 11782838 |
| LOTUS | LTS0100322 |
| wikiData | Q105343316 |