[(1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-18-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] propanoate
| Internal ID | 05e3f76e-ac82-4aa0-9c23-987674b66db8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-18-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] propanoate |
| SMILES (Canonical) | CCC(=O)OC1CC(C2(C3CCC4(C(CC=C4C3(C(C5C2C1(CO5)C)O)C)C6=COC=C6)C)C)OC(=O)C |
| SMILES (Isomeric) | CCC(=O)O[C@@H]1C[C@@H]([C@@]2([C@H]3CC[C@]4([C@@H](CC=C4[C@@]3([C@@H]([C@H]5[C@H]2[C@@]1(CO5)C)O)C)C6=COC=C6)C)C)OC(=O)C |
| InChI | InChI=1S/C31H42O7/c1-7-24(33)38-22-14-23(37-17(2)32)31(6)21-10-12-28(3)19(18-11-13-35-15-18)8-9-20(28)30(21,5)27(34)25-26(31)29(22,4)16-36-25/h9,11,13,15,19,21-23,25-27,34H,7-8,10,12,14,16H2,1-6H3/t19-,21-,22+,23-,25+,26-,27+,28-,29+,30-,31-/m0/s1 |
| InChI Key | WYMOHLOJGOGUOX-AIGIPMLOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H42O7 |
| Molecular Weight | 526.70 g/mol |
| Exact Mass | 526.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 95.20 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-18-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/452d6a80-84a0-11ee-b5a3-2327af2ec896.jpg "2D Structure of [(1R,2R,5S,6R,10R,11S,12R,15R,16R,18S,19R)-18-acetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-16-yl] propanoate")
| 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 | 98.12% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.50% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.70% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.01% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.76% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.73% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.69% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.70% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.88% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.80% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.53% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.83% | 97.28% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.55% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.18% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 82.59% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.48% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.89% | 99.23% |
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.
| Turraea pubescens |
| Turraea wakefieldii |
| PubChem | 11752842 |
| LOTUS | LTS0061496 |
| wikiData | Q105322422 |