[3-Acetyloxy-5-hydroxy-2-[[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]-6-methyloxan-4-yl] 3-(2-hydroxy-3-methoxyphenyl)prop-2-enoate
| Internal ID | bf797821-58ff-4684-9200-c7c71a7427c4 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acids |
| IUPAC Name | [3-acetyloxy-5-hydroxy-2-[[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]-6-methyloxan-4-yl] 3-(2-hydroxy-3-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)OC(=O)C=CC6=C(C(=CC=C6)OC)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C)OC(=O)C=CC6=C(C(=CC=C6)OC)O)O |
| InChI | InChI=1S/C33H42O18/c1-13-21(38)27(48-19(37)8-7-15-5-4-6-17(43-3)22(15)39)28(46-14(2)36)32(45-13)49-26-16-9-10-44-30(20(16)33(12-35)29(26)51-33)50-31-25(42)24(41)23(40)18(11-34)47-31/h4-10,13,16,18,20-21,23-32,34-35,38-42H,11-12H2,1-3H3 |
| InChI Key | YVOGRPNRFIQCKB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H42O18 |
| Molecular Weight | 726.70 g/mol |
| Exact Mass | 726.23711449 g/mol |
| Topological Polar Surface Area (TPSA) | 262.00 Ų |
| XlogP | -1.50 |
| There are no found synonyms. |
![2D Structure of [3-Acetyloxy-5-hydroxy-2-[[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]-6-methyloxan-4-yl] 3-(2-hydroxy-3-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/9879d360-866e-11ee-9a0a-e7795d3e4788.jpg "2D Structure of [3-Acetyloxy-5-hydroxy-2-[[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]-6-methyloxan-4-yl] 3-(2-hydroxy-3-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 | 99.57% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.49% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.51% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.81% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.70% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.58% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.78% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.56% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.84% | 94.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.37% | 97.36% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.42% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.07% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.81% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.97% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.83% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.47% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.45% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.28% | 91.19% |
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.
| Scrophularia nodosa |
| Verbascum pulverulentum |
| PubChem | 163067505 |
| LOTUS | LTS0084611 |
| wikiData | Q105365727 |