methyl (1R,4R,5R,9S,10S,13R,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
| Internal ID | 4ab990bd-d214-45fc-adcc-1beae487a43a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | methyl (1R,4R,5R,9S,10S,13R,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| SMILES (Canonical) | CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4O)(C)C(=O)OC |
| SMILES (Isomeric) | C[C@@]12CCC[C@@]([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)[C@@H]4O)(C)C(=O)OC |
| InChI | InChI=1S/C21H32O3/c1-13-14-6-7-16-19(2)9-5-10-20(3,18(23)24-4)15(19)8-11-21(16,12-14)17(13)22/h14-17,22H,1,5-12H2,2-4H3/t14-,15-,16+,17+,19-,20-,21-/m1/s1 |
| InChI Key | YTLCFXIFEIWKEL-NHGFTMMOSA-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 | 4.30 |
| There are no found synonyms. |
![2D Structure of methyl (1R,4R,5R,9S,10S,13R,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/9b7ccc60-83f8-11ee-82eb-05f652cdc5fd.jpg "2D Structure of methyl (1R,4R,5R,9S,10S,13R,15S)-15-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.88% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.97% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.51% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.71% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.47% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.38% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.96% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.91% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.41% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.20% | 94.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.50% | 93.03% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.81% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.09% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.06% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.93% | 92.62% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.79% | 91.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.17% | 82.69% |
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.
| Baccharis polyphylla |
| Helianthus annuus |
| PubChem | 163009505 |
| LOTUS | LTS0135666 |
| wikiData | Q105361643 |