[(1S,4S,5R,9S,10R,13R,14S)-5-formyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
| Internal ID | a61dca6d-80ea-405f-ac8d-21812e28ec80 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1S,4S,5R,9S,10R,13R,14S)-5-formyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1CC23CCC4C(CCCC4(C2CCC1C3)C)(C)C=O |
| SMILES (Isomeric) | CC(=O)OC[C@H]1C[C@@]23CC[C@@H]4[C@](CCC[C@]4([C@@H]2CC[C@@H]1C3)C)(C)C=O |
| InChI | InChI=1S/C22H34O3/c1-15(24)25-13-17-12-22-10-7-18-20(2,14-23)8-4-9-21(18,3)19(22)6-5-16(17)11-22/h14,16-19H,4-13H2,1-3H3/t16-,17-,18-,19+,20+,21-,22+/m1/s1 |
| InChI Key | AXCCTUATUTWPBD-HRXWASAYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H34O3 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of [(1S,4S,5R,9S,10R,13R,14S)-5-formyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9194fd20-859e-11ee-9f9a-ff79fcbfaf56.jpg "2D Structure of [(1S,4S,5R,9S,10R,13R,14S)-5-formyl-5,9-dimethyl-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.59% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.54% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.04% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.93% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.03% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.32% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.65% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.53% | 93.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.20% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.03% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.16% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.38% | 95.93% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.29% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.87% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.80% | 92.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.57% | 97.28% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.52% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.51% | 97.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.16% | 95.58% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.10% | 94.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.80% | 94.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.08% | 93.04% |
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.
| Annona glabra |
| PubChem | 38356859 |
| LOTUS | LTS0223477 |
| wikiData | Q104920425 |