Methyl 2-[12,14-diacetyloxy-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]-2-hydroxyacetate
| Internal ID | 9247c27e-4479-46a6-9c82-4f091de5865f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | methyl 2-[12,14-diacetyloxy-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]-2-hydroxyacetate |
| SMILES (Canonical) | CC(=O)OC1C2C(C3(C(CCC4(C3CC(=O)OC4C5=COC=C5)C)C6(C2(CC1(C6C(C(=O)OC)O)C)O)C)O)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC1C2C(C3(C(CCC4(C3CC(=O)OC4C5=COC=C5)C)C6(C2(CC1(C6C(C(=O)OC)O)C)O)C)O)OC(=O)C |
| InChI | InChI=1S/C31H40O12/c1-14(32)41-24-20-25(42-15(2)33)31(38)17(29(5)22(21(35)26(36)39-6)28(24,4)13-30(20,29)37)7-9-27(3)18(31)11-19(34)43-23(27)16-8-10-40-12-16/h8,10,12,17-18,20-25,35,37-38H,7,9,11,13H2,1-6H3 |
| InChI Key | CBZCSQUNKXXZJV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H40O12 |
| Molecular Weight | 604.60 g/mol |
| Exact Mass | 604.25197671 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[12,14-diacetyloxy-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]-2-hydroxyacetate](https://plantaedb.com/storage/docs/compounds/2023/11/b8f0cf60-85b6-11ee-a5b4-a3632828747f.jpg "2D Structure of Methyl 2-[12,14-diacetyloxy-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]-2-hydroxyacetate")
| 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 | 98.95% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.07% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.34% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.06% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.30% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.57% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.09% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.40% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.41% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.91% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.73% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.48% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.32% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.61% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.60% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.58% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.48% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.32% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.82% | 97.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.64% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.09% | 94.33% |
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.
| Xylocarpus granatum |
| PubChem | 73123027 |
| LOTUS | LTS0178196 |
| wikiData | Q104952991 |