methyl 2-[(1S,4S,9R,10S,11R,14S,15S)-15-(furan-3-yl)-8,8,10,14-tetramethyl-19-methylidene-6,17-dioxo-2,7,16-trioxatetracyclo[9.7.1.01,14.04,10]nonadecan-9-yl]acetate
| Internal ID | 5e1c088a-4d79-46bb-9ff3-c9ee423749a9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | methyl 2-[(1S,4S,9R,10S,11R,14S,15S)-15-(furan-3-yl)-8,8,10,14-tetramethyl-19-methylidene-6,17-dioxo-2,7,16-trioxatetracyclo[9.7.1.01,14.04,10]nonadecan-9-yl]acetate |
| SMILES (Canonical) | CC1(C(C2(C3CCC4(C(OC(=O)CC4(C3=C)OCC2CC(=O)O1)C5=COC=C5)C)C)CC(=O)OC)C |
| SMILES (Isomeric) | C[C@@]12CC[C@H]3C(=C)[C@]1(CC(=O)O[C@H]2C4=COC=C4)OC[C@@H]5[C@]3([C@H](C(OC(=O)C5)(C)C)CC(=O)OC)C |
| InChI | InChI=1S/C28H36O8/c1-16-19-7-9-26(4)24(17-8-10-33-14-17)35-23(31)13-28(16,26)34-15-18-11-22(30)36-25(2,3)20(27(18,19)5)12-21(29)32-6/h8,10,14,18-20,24H,1,7,9,11-13,15H2,2-6H3/t18-,19+,20+,24+,26+,27-,28+/m1/s1 |
| InChI Key | ZYHTVDZLLQTOMN-UEJMLVIQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O8 |
| Molecular Weight | 500.60 g/mol |
| Exact Mass | 500.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1S,4S,9R,10S,11R,14S,15S)-15-(furan-3-yl)-8,8,10,14-tetramethyl-19-methylidene-6,17-dioxo-2,7,16-trioxatetracyclo[9.7.1.01,14.04,10]nonadecan-9-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c2dcd070-85e0-11ee-aef4-e55278d3ba0e.jpg "2D Structure of methyl 2-[(1S,4S,9R,10S,11R,14S,15S)-15-(furan-3-yl)-8,8,10,14-tetramethyl-19-methylidene-6,17-dioxo-2,7,16-trioxatetracyclo[9.7.1.01,14.04,10]nonadecan-9-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 | 99.42% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.31% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.33% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.32% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.01% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.05% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.94% | 98.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.44% | 92.88% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.16% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.43% | 95.89% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.04% | 98.59% |
| CHEMBL5028 | O14672 | ADAM10 | 83.22% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.71% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.55% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.48% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.48% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.33% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.87% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.43% | 90.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.30% | 94.50% |
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 | 163189519 |
| LOTUS | LTS0123938 |
| wikiData | Q105386176 |