methyl 2-[(1R,2S,5R,6R,10S,11S,13R,14S,16R)-6-(furan-3-yl)-2,10-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadecan-16-yl]acetate
| Internal ID | 5d39a00b-329c-4cff-a8e8-5e48a4a59ee1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | methyl 2-[(1R,2S,5R,6R,10S,11S,13R,14S,16R)-6-(furan-3-yl)-2,10-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadecan-16-yl]acetate |
| SMILES (Canonical) | CC1(C(C2(C(=O)C3C1OC4(C3)C2(CCC5(C4(CC(=O)OC5C6=COC=C6)O)C)O)C)CC(=O)OC)C |
| SMILES (Isomeric) | C[C@]12CC[C@@]3([C@]4([C@@H](C([C@@H]5[C@H](C4=O)C[C@@]3([C@@]1(CC(=O)O[C@@H]2C6=COC=C6)O)O5)(C)C)CC(=O)OC)C)O |
| InChI | InChI=1S/C27H34O9/c1-22(2)16(10-17(28)33-5)24(4)19(30)15-11-27(36-21(15)22)25(24,31)8-7-23(3)20(14-6-9-34-13-14)35-18(29)12-26(23,27)32/h6,9,13,15-16,20-21,31-32H,7-8,10-12H2,1-5H3/t15-,16+,20+,21-,23+,24-,25-,26-,27+/m0/s1 |
| InChI Key | DRIQPOSLYIEZJT-XFZRHVFJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O9 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1R,2S,5R,6R,10S,11S,13R,14S,16R)-6-(furan-3-yl)-2,10-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadecan-16-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a83d08c0-8561-11ee-aff1-31ff404d4697.jpg "2D Structure of methyl 2-[(1R,2S,5R,6R,10S,11S,13R,14S,16R)-6-(furan-3-yl)-2,10-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadecan-16-yl]acetate")
| 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 | 98.36% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.91% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.14% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.24% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.62% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.29% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.39% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.74% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.24% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.11% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.40% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.31% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.51% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.33% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.98% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.91% | 92.62% |
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.
| Cedrela odorata |
| PubChem | 163103887 |
| LOTUS | LTS0085177 |
| wikiData | Q104987432 |