[(1S,6S,7S,10S,11R,12R,14S,15S,16R,18S)-18-acetyloxy-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylpropanoate
| Internal ID | 76f39371-b52d-4d70-b7b9-8d4daeefe309 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1S,6S,7S,10S,11R,12R,14S,15S,16R,18S)-18-acetyloxy-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OC1C2C(C34C(CCC5(C3=CC(=O)OC5C6=COC=C6)C)C(C2(O4)O)(C(C1(C)C)CC(=O)OC)C)OC(=O)C |
| SMILES (Isomeric) | CC(C)C(=O)O[C@H]1[C@H]2[C@@H]([C@]34[C@@H](CC[C@]5(C3=CC(=O)O[C@@H]5C6=COC=C6)C)[C@]([C@@]2(O4)O)([C@@H](C1(C)C)CC(=O)OC)C)OC(=O)C |
| InChI | InChI=1S/C33H42O11/c1-16(2)28(37)43-26-24-27(41-17(3)34)32-19(31(7,33(24,38)44-32)20(29(26,4)5)13-22(35)39-8)9-11-30(6)21(32)14-23(36)42-25(30)18-10-12-40-15-18/h10,12,14-16,19-20,24-27,38H,9,11,13H2,1-8H3/t19-,20+,24-,25+,26-,27-,30-,31-,32-,33+/m0/s1 |
| InChI Key | DXCUZFJHGRUAHO-LUKIVXRGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H42O11 |
| Molecular Weight | 614.70 g/mol |
| Exact Mass | 614.27271215 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [(1S,6S,7S,10S,11R,12R,14S,15S,16R,18S)-18-acetyloxy-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/381adca0-87e9-11ee-acaf-87e87c759426.jpg "2D Structure of [(1S,6S,7S,10S,11R,12R,14S,15S,16R,18S)-18-acetyloxy-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-14-yl] 2-methylpropanoate")
| 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 | 98.55% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.46% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.80% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.72% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.72% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.06% | 92.62% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.66% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.46% | 89.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.12% | 95.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.83% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.65% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.77% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.77% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.64% | 96.77% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.62% | 94.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.14% | 91.24% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.40% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.05% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.47% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.37% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.19% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.05% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 80.98% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.72% | 97.79% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.34% | 92.88% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.21% | 90.17% |
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 | 163094505 |
| LOTUS | LTS0055599 |
| wikiData | Q104990935 |