2-(3,4-Dihydroxyphenyl)ethyl 3-O-(6-Deoxy-alpha-L-mannopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-beta-D-glucopyranoside
| Internal ID | 6af1395d-989b-4ff9-bdbd-328cc74ff833 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [(3R,4R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1[C@@H](C([C@@H]([C@@H](O1)O[C@H]2[C@@H](C(O[C@H](C2O)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O |
| InChI | InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13?,20?,22-,23?,24-,25?,26+,27+,28+,29-/m0/s1 |
| InChI Key | FBSKJMQYURKNSU-FNZCHUJFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H36O15 |
| Molecular Weight | 624.60 g/mol |
| Exact Mass | 624.20542044 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | -0.50 |
| 2-(3,4-Dihydroxyphenyl)ethyl 3-O-(6-Deoxy-alpha-L-mannopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-beta-D-glucopyranoside |
![2D Structure of 2-(3,4-Dihydroxyphenyl)ethyl 3-O-(6-Deoxy-alpha-L-mannopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-beta-D-glucopyranoside](https://plantaedb.com/storage/docs/compounds/2023/11/939d7300-875d-11ee-974e-c96731478b31.jpg "2D Structure of 2-(3,4-Dihydroxyphenyl)ethyl 3-O-(6-Deoxy-alpha-L-mannopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-beta-D-glucopyranoside")
| 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 | 99.72% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.25% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.58% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.60% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.49% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.96% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 92.79% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.61% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.28% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.89% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.85% | 86.92% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.02% | 97.36% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 86.36% | 80.78% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.61% | 96.37% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.15% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132274946 |
| LOTUS | LTS0063526 |
| wikiData | Q100145891 |