[6-[[12-Hydroxy-9-(4-methoxy-6-methyl-3-propanoyloxyoxan-2-yl)oxy-3,8,10,12-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-dien-2-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] propanoate
| Internal ID | f63f1fd8-0ee3-4104-8a04-27657f2fa4a0 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [6-[[12-hydroxy-9-(4-methoxy-6-methyl-3-propanoyloxyoxan-2-yl)oxy-3,8,10,12-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-dien-2-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] propanoate |
| SMILES (Canonical) | CCC(=O)OC1C(OC(C(C1OC)OC)OCC2C(OC(=O)C=CC(C(C(CC(C(=O)C=CC3C2O3)(C)O)C)OC4C(C(CC(O4)C)OC)OC(=O)CC)C)C)C |
| SMILES (Isomeric) | CCC(=O)OC1C(OC(C(C1OC)OC)OCC2C(OC(=O)C=CC(C(C(CC(C(=O)C=CC3C2O3)(C)O)C)OC4C(C(CC(O4)C)OC)OC(=O)CC)C)C)C |
| InChI | InChI=1S/C41H64O16/c1-12-30(43)55-34-25(7)53-39(38(49-11)37(34)48-10)50-20-26-24(6)52-32(45)17-14-21(3)33(22(4)19-41(8,46)29(42)16-15-27-35(26)54-27)57-40-36(56-31(44)13-2)28(47-9)18-23(5)51-40/h14-17,21-28,33-40,46H,12-13,18-20H2,1-11H3 |
| InChI Key | XJSZDFPQEHXXEE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H64O16 |
| Molecular Weight | 812.90 g/mol |
| Exact Mass | 812.41943595 g/mol |
| Topological Polar Surface Area (TPSA) | 193.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of [6-[[12-Hydroxy-9-(4-methoxy-6-methyl-3-propanoyloxyoxan-2-yl)oxy-3,8,10,12-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-dien-2-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/93b2fc00-8635-11ee-85aa-d5d8b81c8221.jpg "2D Structure of [6-[[12-Hydroxy-9-(4-methoxy-6-methyl-3-propanoyloxyoxan-2-yl)oxy-3,8,10,12-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-dien-2-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] propanoate")
| 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 | 98.66% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.06% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.37% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.31% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.37% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.34% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.82% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.28% | 89.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 88.83% | 87.67% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.81% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.68% | 85.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.74% | 92.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.74% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.48% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.31% | 91.19% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.73% | 96.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.97% | 94.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 82.68% | 94.50% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 81.47% | 97.78% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.18% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.44% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.12% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.03% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.01% | 90.17% |
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.
| There are no matching plants. |
| PubChem | 73156346 |
| LOTUS | LTS0067907 |
| wikiData | Q104201054 |