[6-[2-(3,4-Dihydroxyphenyl)-2-hydroxyethoxy]-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
| Internal ID | 193738b3-4c10-46e2-b874-ebb801d9182e |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OCC(C3=CC(=C(C=C3)O)O)O)CO)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(OC2OCC(C3=CC(=C(C=C3)O)O)O)CO)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)O |
| InChI | InChI=1S/C29H36O16/c1-12-22(37)23(38)24(39)28(42-12)45-27-25(40)26(44-21(36)7-3-13-2-5-15(31)17(33)8-13)20(10-30)43-29(27)41-11-19(35)14-4-6-16(32)18(34)9-14/h2-9,12,19-20,22-35,37-40H,10-11H2,1H3 |
| InChI Key | PZTVNHKDWVHORF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H36O16 |
| Molecular Weight | 640.60 g/mol |
| Exact Mass | 640.20033506 g/mol |
| Topological Polar Surface Area (TPSA) | 266.00 Ų |
| XlogP | -1.60 |
| There are no found synonyms. |
![2D Structure of [6-[2-(3,4-Dihydroxyphenyl)-2-hydroxyethoxy]-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/0ede8340-86f9-11ee-857a-81bb84b46218.jpg "2D Structure of [6-[2-(3,4-Dihydroxyphenyl)-2-hydroxyethoxy]-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.01% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.52% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.37% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.15% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.97% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.59% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.19% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.83% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.23% | 99.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.12% | 97.36% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.76% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.09% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 87.05% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.56% | 86.92% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.34% | 99.15% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.30% | 95.93% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.89% | 100.00% |
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.
| Orobanche hederae |
| Orobanche ramosa |
| Orobanche rapum-genistae |
| Plantago depressa |
| Tecoma stans var. sambucifolia |
| Verbascum phlomoides |
| PubChem | 4484593 |
| LOTUS | LTS0038252 |
| wikiData | Q104251419 |