methyl 2-[(1R,2R,4S,7S,8S,11R,12R,13S,16R)-7-(furan-3-yl)-12-(hydroxymethyl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate
| Internal ID | df3ca212-ba9d-4533-b443-90da479a0c0a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | methyl 2-[(1R,2R,4S,7S,8S,11R,12R,13S,16R)-7-(furan-3-yl)-12-(hydroxymethyl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H34O9/c1-23(2)16-10-17(29)25(4)15(26(16,13-28)18(35-23)11-19(30)32-5)6-8-24(3)20(14-7-9-33-12-14)34-22(31)21-27(24,25)36-21/h7,9,12,15-16,18,20-21,28H,6,8,10-11,13H2,1-5H3/t15-,16-,18-,20-,21+,24-,25-,26+,27+/m0/s1 |
| InChI Key | XCLFXSUTXZKNFU-QGBLDOQRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H34O9 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1R,2R,4S,7S,8S,11R,12R,13S,16R)-7-(furan-3-yl)-12-(hydroxymethyl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9c63bdc0-8623-11ee-af28-1911b93ae681.jpg "2D Structure of methyl 2-[(1R,2R,4S,7S,8S,11R,12R,13S,16R)-7-(furan-3-yl)-12-(hydroxymethyl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.58% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.53% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.32% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.14% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.47% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.94% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.51% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.75% | 92.62% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.73% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.14% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.53% | 99.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.25% | 100.00% |
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.
| Vepris uguenensis |
| PubChem | 24862590 |
| LOTUS | LTS0098922 |
| wikiData | Q105279554 |