[(1R,2R,4R,9R,10S,11S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
| Internal ID | 22d9ba3b-68d0-4440-8272-e7d9f6903f97 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1R,2R,4R,9R,10S,11S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2CC3(C1C4(CCCC(C4CC3O)(C)C)C)C(=O)C2=C |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(CCCC([C@H]4C[C@H]3O)(C)C)C)C(=O)C2=C |
| InChI | InChI=1S/C22H32O4/c1-12-14-9-15(26-13(2)23)18-21(5)8-6-7-20(3,4)16(21)10-17(24)22(18,11-14)19(12)25/h14-18,24H,1,6-11H2,2-5H3/t14-,15+,16-,17-,18+,21-,22+/m1/s1 |
| InChI Key | AOJAANAXZPWFDL-XXEBTHIASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O4 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4R,9R,10S,11S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/99379990-858b-11ee-bdb0-d79fd3bfcaab.jpg "2D Structure of [(1R,2R,4R,9R,10S,11S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.78% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.58% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.46% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.16% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.11% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.09% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.42% | 91.19% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.58% | 95.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.39% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.62% | 100.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 84.35% | 97.53% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.31% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.86% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.34% | 94.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.07% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.83% | 95.56% |
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.
| Croton kongensis |
| PubChem | 102465604 |
| LOTUS | LTS0250088 |
| wikiData | Q104915718 |