methyl (2R)-2-[(1S,2R,6R,7R,10R,11S,12S,14R,15S,19S)-6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]-2-hydroxyacetate
| Internal ID | a789b842-01f2-4c05-86cb-817854538b0c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | methyl (2R)-2-[(1S,2R,6R,7R,10R,11S,12S,14R,15S,19S)-6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]-2-hydroxyacetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H34O10/c1-23-7-5-15-25(3)19(18(30)22(32)34-4)24(2)12-27(25,33)37-26(15,10-14(28)20(24)31)16(23)9-17(29)36-21(23)13-6-8-35-11-13/h6,8,11,15-16,18-21,30-31,33H,5,7,9-10,12H2,1-4H3/t15-,16-,18-,19+,20-,21+,23-,24-,25-,26-,27+/m1/s1 |
| InChI Key | KNAFOZMWSBDDRF-KWQUHZSPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H34O10 |
| Molecular Weight | 518.60 g/mol |
| Exact Mass | 518.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of methyl (2R)-2-[(1S,2R,6R,7R,10R,11S,12S,14R,15S,19S)-6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]-2-hydroxyacetate](https://plantaedb.com/storage/docs/compounds/2023/11/e71b4c80-86ae-11ee-9da0-094237b1a5a8.jpg "2D Structure of methyl (2R)-2-[(1S,2R,6R,7R,10R,11S,12S,14R,15S,19S)-6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]-2-hydroxyacetate")
| 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 | 98.67% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.33% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.27% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.88% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.50% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.85% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.24% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.42% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.63% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.62% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.99% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.55% | 91.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.23% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 82.44% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.92% | 91.07% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.80% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.72% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.47% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.46% | 92.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.01% | 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.
| Khaya grandifoliola |
| PubChem | 163023598 |
| LOTUS | LTS0075676 |
| wikiData | Q105143290 |