[5-Acetyloxy-4-hydroxy-6-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate
| Internal ID | c0451617-8ef2-4446-983b-179cd7d69d81 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters |
| IUPAC Name | [5-acetyloxy-4-hydroxy-6-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C)O)OC(=O)C=CC6=CC=C(C=C6)OC |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C)O)OC(=O)C=CC6=CC=C(C=C6)OC |
| InChI | InChI=1S/C33H42O17/c1-14-26(47-20(37)9-6-16-4-7-17(42-3)8-5-16)25(41)28(45-15(2)36)32(44-14)48-27-18-10-11-43-30(21(18)33(13-35)29(27)50-33)49-31-24(40)23(39)22(38)19(12-34)46-31/h4-11,14,18-19,21-32,34-35,38-41H,12-13H2,1-3H3 |
| InChI Key | YDMFEFFCWOVGRR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H42O17 |
| Molecular Weight | 710.70 g/mol |
| Exact Mass | 710.24219987 g/mol |
| Topological Polar Surface Area (TPSA) | 242.00 Ų |
| XlogP | -1.10 |
| There are no found synonyms. |
![2D Structure of [5-Acetyloxy-4-hydroxy-6-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/cf951740-8558-11ee-be0e-5dfe2c92c374.jpg "2D Structure of [5-Acetyloxy-4-hydroxy-6-[[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] 3-(4-methoxyphenyl)prop-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.31% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.45% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.49% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.87% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.75% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.08% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.12% | 90.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.09% | 86.92% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.82% | 97.36% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 89.23% | 87.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.71% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.46% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.29% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.39% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.35% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.60% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.30% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.52% | 95.93% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.96% | 81.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.60% | 97.09% |
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.
| Buddleja japonica |
| Scrophularia nodosa |
| PubChem | 162914308 |
| LOTUS | LTS0075805 |
| wikiData | Q105346824 |