[17-[Acetyloxy(furan-3-yl)methyl]-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,9,14,17-pentamethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] 2-methylbut-2-enoate
| Internal ID | 6c747c34-2787-4d83-a51d-1b10e8fb2f65 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | [17-[acetyloxy(furan-3-yl)methyl]-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,9,14,17-pentamethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H52O17/c1-12-20(2)28(45)52-29-31(4)19-36(46)33(6,23(31)15-25(43)47-9)39-24(42)16-32(5,27(51-21(3)41)22-13-14-50-18-22)37(17-26(44)48-10)40(39,57-35(8,54-37)56-39)30-38(29,36)55-34(7,49-11)53-30/h12-14,18,23-24,27,29-30,42,46H,15-17,19H2,1-11H3 |
| InChI Key | GSACHNDPLCWILD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H52O17 |
| Molecular Weight | 804.80 g/mol |
| Exact Mass | 804.32045019 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of [17-[Acetyloxy(furan-3-yl)methyl]-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,9,14,17-pentamethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/6f9316d0-843e-11ee-8e7b-2d059c5afc98.jpg "2D Structure of [17-[Acetyloxy(furan-3-yl)methyl]-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,9,14,17-pentamethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.12,5.01,12.03,7.07,11.012,16]henicosan-6-yl] 2-methylbut-2-enoate")
| 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 | 98.25% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.75% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.39% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.44% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.66% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.27% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.26% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.76% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.55% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.42% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.14% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.61% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.60% | 94.80% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.30% | 91.49% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.74% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.17% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.29% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.09% | 86.33% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.26% | 89.67% |
| CHEMBL5028 | O14672 | ADAM10 | 81.94% | 97.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.94% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.42% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.17% | 99.23% |
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.
| Swietenia mahogani |
| PubChem | 85368805 |
| LOTUS | LTS0195126 |
| wikiData | Q105016917 |