Methyl 2-[4,5,16-triacetyloxy-13-(furan-3-yl)-11-hydroxy-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate
| Internal ID | 3f3112dc-404a-4beb-bf3b-edf164c272bf |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | methyl 2-[4,5,16-triacetyloxy-13-(furan-3-yl)-11-hydroxy-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate |
| SMILES (Canonical) | CC(=O)OC1C2C(C(C(C1OC(=O)C)(C)C)CC(=O)OC)(C(=O)C3C(C4(C(OC(=O)C(C4(C3=C)O2)OC(=O)C)C5=COC=C5)C)O)C |
| SMILES (Isomeric) | CC(=O)OC1C2C(C(C(C1OC(=O)C)(C)C)CC(=O)OC)(C(=O)C3C(C4(C(OC(=O)C(C4(C3=C)O2)OC(=O)C)C5=COC=C5)C)O)C |
| InChI | InChI=1S/C33H40O14/c1-14-21-23(38)31(7)19(12-20(37)41-9)30(5,6)26(44-16(3)35)22(43-15(2)34)27(31)47-33(14)28(45-17(4)36)29(40)46-25(18-10-11-42-13-18)32(33,8)24(21)39/h10-11,13,19,21-22,24-28,39H,1,12H2,2-9H3 |
| InChI Key | JGEVFLGJEMYVDW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H40O14 |
| Molecular Weight | 660.70 g/mol |
| Exact Mass | 660.24180595 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[4,5,16-triacetyloxy-13-(furan-3-yl)-11-hydroxy-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a33b2e50-85f6-11ee-8139-91604263091e.jpg "2D Structure of Methyl 2-[4,5,16-triacetyloxy-13-(furan-3-yl)-11-hydroxy-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-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 | 97.85% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.73% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.72% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.48% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.51% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.68% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.15% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.90% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.48% | 91.49% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.11% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.96% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.43% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.00% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.13% | 94.33% |
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.
| Sandoricum koetjape |
| PubChem | 163098326 |
| LOTUS | LTS0275513 |
| wikiData | Q105127305 |