[2-(Acetyloxymethyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
| Internal ID | 9fe69cca-f604-47ee-8f03-94c10c17afd1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [2-(acetyloxymethyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(CO3)O)O)O)OCCC4=CC(=C(C=C4)O)O)COC(=O)C)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(CO3)O)O)O)OCCC4=CC(=C(C=C4)O)O)COC(=O)C)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O |
| InChI | InChI=1S/C36H46O20/c1-15-26(44)28(46)30(48)35(52-15)55-32-31(54-25(43)8-5-17-3-6-19(38)21(40)11-17)24(14-50-16(2)37)53-36(49-10-9-18-4-7-20(39)22(41)12-18)33(32)56-34-29(47)27(45)23(42)13-51-34/h3-8,11-12,15,23-24,26-36,38-42,44-48H,9-10,13-14H2,1-2H3 |
| InChI Key | IBANLFLGPWIWHB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H46O20 |
| Molecular Weight | 798.70 g/mol |
| Exact Mass | 798.25824385 g/mol |
| Topological Polar Surface Area (TPSA) | 310.00 Ų |
| XlogP | -1.50 |
| There are no found synonyms. |
![2D Structure of [2-(Acetyloxymethyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/dbb08c20-85b4-11ee-8084-6bd274c2e14a.jpg "2D Structure of [2-(Acetyloxymethyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.83% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.78% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.75% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.13% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.95% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.73% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.81% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.64% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.07% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.83% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.73% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.88% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.81% | 97.21% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.80% | 94.80% |
| CHEMBL3194 | P02766 | Transthyretin | 85.19% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.09% | 97.09% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.24% | 96.37% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.78% | 97.36% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.27% | 80.78% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.02% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.06% | 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.
| Markhamia stipulata |
| PubChem | 163022752 |
| LOTUS | LTS0082096 |
| wikiData | Q105036398 |