methyl (1R,4R,9R,10S,13S,14S)-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
| Internal ID | f1d8dd7a-3273-47ec-9947-4b367a832334 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | methyl (1R,4R,9R,10S,13S,14S)-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O4/c1-19(2)9-5-10-20(3)14(19)8-11-21-12-25-18(23)16(21)13(17(22)24-4)6-7-15(20)21/h13-16H,5-12H2,1-4H3/t13-,14+,15-,16+,20+,21+/m0/s1 |
| InChI Key | NDSKJQVANFOGQV-BUSWYTMYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H32O4 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of methyl (1R,4R,9R,10S,13S,14S)-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/950626b0-87a7-11ee-b253-d30570502a00.jpg "2D Structure of methyl (1R,4R,9R,10S,13S,14S)-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-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 | 95.86% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.56% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.93% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.43% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.64% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.73% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.57% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.61% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.92% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.62% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.37% | 94.33% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.14% | 95.58% |
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 | 163191164 |
| LOTUS | LTS0135761 |
| wikiData | Q105177700 |