methyl 2-[(1S,2S,5R,6R,10S,13S,14S,16S)-14-acetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate
| Internal ID | e0aca6e9-06be-4a58-afbe-10d41cf9bb3e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | methyl 2-[(1S,2S,5R,6R,10S,13S,14S,16S)-14-acetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate |
| SMILES (Canonical) | CC(=O)OC1C(C(C2(C3CCC4(C(C3=CC1(C2=O)O)CC(=O)OC4C5=COC=C5)C)C)CC(=O)OC)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1[C@]2(C=C3[C@H](CC[C@@]4([C@H]3CC(=O)O[C@H]4C5=COC=C5)C)[C@](C2=O)([C@H](C1(C)C)CC(=O)OC)C)O |
| InChI | InChI=1S/C29H36O9/c1-15(30)37-25-26(2,3)20(12-21(31)35-6)28(5)18-7-9-27(4)19(17(18)13-29(25,34)24(28)33)11-22(32)38-23(27)16-8-10-36-14-16/h8,10,13-14,18-20,23,25,34H,7,9,11-12H2,1-6H3/t18-,19-,20-,23-,25-,27+,28-,29+/m0/s1 |
| InChI Key | ODHSWYNEXJIJEI-RWNLPRPASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H36O9 |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1S,2S,5R,6R,10S,13S,14S,16S)-14-acetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/102ba780-86f2-11ee-825c-b71d3485434c.jpg "2D Structure of methyl 2-[(1S,2S,5R,6R,10S,13S,14S,16S)-14-acetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.26% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.96% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.12% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.91% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.74% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.75% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.27% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.14% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.36% | 95.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.30% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.22% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.94% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.29% | 97.09% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.96% | 91.38% |
| CHEMBL5028 | O14672 | ADAM10 | 83.32% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.89% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.12% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.96% | 91.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.45% | 92.50% |
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.
| Ruagea glabra |
| PubChem | 101712471 |
| LOTUS | LTS0206819 |
| wikiData | Q105189857 |