methyl (1S,2R,3S,5S,6R,8S,9R,13R,16R,17R)-8-acetyloxy-16-(furan-3-yl)-3,9,13-trihydroxy-2,7,7,17-tetramethyl-14-oxo-4,15-dioxapentacyclo[9.8.0.02,6.03,9.012,17]nonadec-11-ene-5-carboxylate
| Internal ID | 2720af0c-7ceb-4800-9cc1-a23a734fb69a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | methyl (1S,2R,3S,5S,6R,8S,9R,13R,16R,17R)-8-acetyloxy-16-(furan-3-yl)-3,9,13-trihydroxy-2,7,7,17-tetramethyl-14-oxo-4,15-dioxapentacyclo[9.8.0.02,6.03,9.012,17]nonadec-11-ene-5-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H36O11/c1-13(30)38-24-25(2,3)20-19(23(33)36-6)40-29(35)27(20,5)16-7-9-26(4)17(15(16)11-28(24,29)34)18(31)22(32)39-21(26)14-8-10-37-12-14/h8,10,12,16,18-21,24,31,34-35H,7,9,11H2,1-6H3/t16-,18+,19-,20+,21-,24-,26+,27+,28+,29-/m0/s1 |
| InChI Key | YMZTYOIMFVDZRN-GFVWONACSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H36O11 |
| Molecular Weight | 560.60 g/mol |
| Exact Mass | 560.22576196 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of methyl (1S,2R,3S,5S,6R,8S,9R,13R,16R,17R)-8-acetyloxy-16-(furan-3-yl)-3,9,13-trihydroxy-2,7,7,17-tetramethyl-14-oxo-4,15-dioxapentacyclo[9.8.0.02,6.03,9.012,17]nonadec-11-ene-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/a92f4e50-8683-11ee-9fc9-2b3dd51fbfaf.jpg "2D Structure of methyl (1S,2R,3S,5S,6R,8S,9R,13R,16R,17R)-8-acetyloxy-16-(furan-3-yl)-3,9,13-trihydroxy-2,7,7,17-tetramethyl-14-oxo-4,15-dioxapentacyclo[9.8.0.02,6.03,9.012,17]nonadec-11-ene-5-carboxylate")
| 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 | 97.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.61% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.35% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.82% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.37% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.13% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.99% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.85% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.87% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.39% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.64% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.36% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.61% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.28% | 92.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.27% | 91.49% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.22% | 94.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.99% | 81.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.93% | 98.59% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.05% | 92.88% |
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.
| Khaya senegalensis |
| PubChem | 163188657 |
| LOTUS | LTS0120249 |
| wikiData | Q105350825 |