(2R)-2-[(1R,2S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-1-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
| Internal ID | 45e803e4-29ab-482c-852c-b7989d3e7ec0 |
| Taxonomy | Lignans, neolignans and related compounds > Aryltetralin lignans |
| IUPAC Name | (2R)-2-[(1R,2S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-1-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H30O16/c37-20-5-1-15(9-24(20)41)11-27(33(45)46)51-35(49)19-13-17-4-8-23(40)32(44)30(17)29(18-3-7-22(39)26(43)14-18)31(19)36(50)52-28(34(47)48)12-16-2-6-21(38)25(42)10-16/h1-10,13-14,27-29,31,37-44H,11-12H2,(H,45,46)(H,47,48)/t27-,28-,29-,31-/m1/s1 |
| InChI Key | CWAPEEAMMSAHDI-BUVRPPHQSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C36H30O16 |
| Molecular Weight | 718.60 g/mol |
| Exact Mass | 718.15338487 g/mol |
| Topological Polar Surface Area (TPSA) | 289.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(1R,2S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-1-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a44648f0-845e-11ee-8035-f5ed8c10cfa0.jpg "2D Structure of (2R)-2-[(1R,2S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-1-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid")
| 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 | 99.70% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.09% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.07% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.94% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.75% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.23% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.65% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.48% | 99.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.49% | 96.38% |
| CHEMBL3194 | P02766 | Transthyretin | 87.01% | 90.71% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.19% | 89.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.00% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.71% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.35% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.60% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.76% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.09% | 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.
| Salvia yunnanensis |
| PubChem | 10747430 |
| LOTUS | LTS0065968 |
| wikiData | Q104971126 |