methyl (1S,4S,5R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
| Internal ID | 2272e846-c94d-4ca0-a50c-9bf1e885bd69 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | methyl (1S,4S,5R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| SMILES (Canonical) | CC1(CCCC2(C1CCC34C2(CCC(C3)C(=C)C4)O)C)C(=O)OC |
| SMILES (Isomeric) | C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]2(CC[C@H](C3)C(=C)C4)O)C)C(=O)OC |
| InChI | InChI=1S/C21H32O3/c1-14-12-20-10-7-16-18(2,17(22)24-4)8-5-9-19(16,3)21(20,23)11-6-15(14)13-20/h15-16,23H,1,5-13H2,2-4H3/t15-,16-,18-,19-,20-,21-/m1/s1 |
| InChI Key | KDEZAOXRMQKSEF-ZPJXIJEESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O3 |
| Molecular Weight | 332.50 g/mol |
| Exact Mass | 332.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4S,5R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/5dadbcc0-83fb-11ee-aa5c-f17724126492.jpg "2D Structure of methyl (1S,4S,5R,9R,10S,13R)-10-hydroxy-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.32% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.82% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.83% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.16% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.40% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.28% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.63% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.79% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.72% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.50% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.47% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.05% | 93.03% |
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.
| Sidneya tenuifolia |
| PubChem | 101324740 |
| LOTUS | LTS0100280 |
| wikiData | Q105139123 |