Methyl (1R,2R,5R,8R,9S,10S,11R)-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylate
| Internal ID | 659da616-6e79-4c38-86b0-2a07e4e71630 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | methyl (1R,2R,5R,8R,9S,10S,11R)-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O4/c1-12-9-21-10-13(12)5-6-14(21)20-8-4-7-19(2,18(23)25-11-20)16(20)15(21)17(22)24-3/h13-16H,1,4-11H2,2-3H3/t13-,14+,15-,16-,19-,20-,21+/m1/s1 |
| InChI Key | SDNANUVFTHNCBP-PINGQMQUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H28O4 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 3.60 |
| Methyl (1R,2R,5R,8R,9S,10S,11R)-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylate |
![2D Structure of Methyl (1R,2R,5R,8R,9S,10S,11R)-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/cid-21581562.jpg "2D Structure of Methyl (1R,2R,5R,8R,9S,10S,11R)-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.80% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.09% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.03% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.35% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.52% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.71% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.87% | 95.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.52% | 95.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.22% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.05% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.98% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.64% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.44% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.23% | 92.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.27% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.68% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.49% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.12% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.87% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.57% | 91.07% |
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.
| There are no matching plants. |
| PubChem | 21581562 |
| LOTUS | LTS0063641 |
| wikiData | Q105250751 |