[3-Acetyloxy-15-(furan-3-yl)-7-(hydroxymethyl)-10-(2-hydroxy-3-methylpentanoyl)oxy-2,7,11,16-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-17-yl] 2-hydroxy-3-methylpentanoate
| Internal ID | 1ad91c37-4428-4289-824c-8bcde0f25af4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [3-acetyloxy-15-(furan-3-yl)-7-(hydroxymethyl)-10-(2-hydroxy-3-methylpentanoyl)oxy-2,7,11,16-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-17-yl] 2-hydroxy-3-methylpentanoate |
| SMILES (Canonical) | CCC(C)C(C(=O)OC1CC2C3(C(CC(C2(C4=CCC(C14C)C5=COC=C5)C)OC(=O)C(C(C)CC)O)C(OC(=O)CC3OC(=O)C)(C)CO)C)O |
| SMILES (Isomeric) | CCC(C)C(C(=O)OC1CC2C3(C(CC(C2(C4=CCC(C14C)C5=COC=C5)C)OC(=O)C(C(C)CC)O)C(OC(=O)CC3OC(=O)C)(C)CO)C)O |
| InChI | InChI=1S/C40H58O12/c1-10-21(3)33(44)35(46)50-29-17-28-39(8,26-13-12-25(38(26,29)7)24-14-15-48-19-24)30(51-36(47)34(45)22(4)11-2)16-27-37(6,20-41)52-32(43)18-31(40(27,28)9)49-23(5)42/h13-15,19,21-22,25,27-31,33-34,41,44-45H,10-12,16-18,20H2,1-9H3 |
| InChI Key | XAITXSGSAXCMGO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H58O12 |
| Molecular Weight | 730.90 g/mol |
| Exact Mass | 730.39282728 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of [3-Acetyloxy-15-(furan-3-yl)-7-(hydroxymethyl)-10-(2-hydroxy-3-methylpentanoyl)oxy-2,7,11,16-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-17-yl] 2-hydroxy-3-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/d119d5e0-8588-11ee-b194-a9efcb6b6812.jpg "2D Structure of [3-Acetyloxy-15-(furan-3-yl)-7-(hydroxymethyl)-10-(2-hydroxy-3-methylpentanoyl)oxy-2,7,11,16-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-17-yl] 2-hydroxy-3-methylpentanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.40% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.47% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.37% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.14% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.14% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.72% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.26% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.70% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.23% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.16% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.58% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.98% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.48% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.77% | 94.00% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 84.46% | 89.92% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.46% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.37% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.16% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.01% | 97.79% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.18% | 96.00% |
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.
| Trichilia emetica |
| PubChem | 163027125 |
| LOTUS | LTS0083496 |
| wikiData | Q105323940 |