methyl (1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
| Internal ID | afc511ed-1972-43a2-b4f1-85433bd02819 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | methyl (1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| SMILES (Canonical) | CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)OC |
| SMILES (Isomeric) | C[C@@]12CCC[C@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)OC |
| InChI | InChI=1S/C21H32O2/c1-14-12-21-11-8-16-19(2,17(21)7-6-15(14)13-21)9-5-10-20(16,3)18(22)23-4/h15-17H,1,5-13H2,2-4H3/t15-,16+,17+,19-,20+,21-/m1/s1 |
| InChI Key | DWTRNJFPDXIFSY-CYSNJDBQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O2 |
| Molecular Weight | 316.50 g/mol |
| Exact Mass | 316.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b4c28d70-85f5-11ee-b9cd-1f83361d3dfe.jpg "2D Structure of methyl (1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate")
| 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 | 96.85% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.87% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.22% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.18% | 96.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.98% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.54% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.21% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.25% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.20% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.83% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.60% | 91.07% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.87% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.68% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.01% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.85% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.71% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.03% | 100.00% |
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.
| Disynaphia multicrenulata |
| Mikania hookeriana |
| PubChem | 102116937 |
| LOTUS | LTS0083245 |
| wikiData | Q104990743 |