[(1R,4S,5S,9R,10S,13R)-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
| Internal ID | de2fb323-fbf1-4dac-8b88-ae5f07b05b0e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1R,4S,5S,9R,10S,13R)-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCCC2(C1CCC34C2CCC(C3)C(=C)C4=O)C)C |
| SMILES (Isomeric) | CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4=O)C)C |
| InChI | InChI=1S/C22H32O3/c1-14-16-6-7-18-21(4)10-5-9-20(3,13-25-15(2)23)17(21)8-11-22(18,12-16)19(14)24/h16-18H,1,5-13H2,2-4H3/t16-,17-,18+,20-,21-,22-/m1/s1 |
| InChI Key | PCIAHXQFOUORIJ-UQYSYHQNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O3 |
| Molecular Weight | 344.50 g/mol |
| Exact Mass | 344.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of [(1R,4S,5S,9R,10S,13R)-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/726b83b0-8542-11ee-afab-c72dcf2b17f3.jpg "2D Structure of [(1R,4S,5S,9R,10S,13R)-5,9-dimethyl-14-methylidene-15-oxo-5-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.06% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.98% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.01% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.50% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.48% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.21% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.82% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.34% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.72% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.53% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.99% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.85% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.00% | 94.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.45% | 92.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.07% | 93.04% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.64% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.93% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.81% | 94.33% |
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 | 44445570 |
| LOTUS | LTS0239931 |
| wikiData | Q105205752 |