(1R,2S)-1-[3-[(E)-1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-dicarboxylic acid
| Internal ID | e5fa2060-39bf-4cf3-8f43-2061b8654215 |
| Taxonomy | Lignans, neolignans and related compounds > Aryltetralin lignans |
| IUPAC Name | (1R,2S)-1-[3-[(E)-1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-dicarboxylic acid |
| SMILES (Canonical) | C1=CC(=C(C=C1C=C(C(=O)O)OC2=C(C=CC(=C2)C3C(C(=CC4=CC(=C(C=C34)O)O)C(=O)O)C(=O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1/C=C(\C(=O)O)/OC2=C(C=CC(=C2)[C@H]3[C@@H](C(=CC4=CC(=C(C=C34)O)O)C(=O)O)C(=O)O)O)O)O |
| InChI | InChI=1S/C27H20O12/c28-16-3-1-11(5-18(16)30)6-22(26(35)36)39-21-9-12(2-4-17(21)29)23-14-10-20(32)19(31)8-13(14)7-15(25(33)34)24(23)27(37)38/h1-10,23-24,28-32H,(H,33,34)(H,35,36)(H,37,38)/b22-6+/t23-,24-/m1/s1 |
| InChI Key | IVVUQFFDRJNNGV-QJHNNERDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H20O12 |
| Molecular Weight | 536.40 g/mol |
| Exact Mass | 536.09547607 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of (1R,2S)-1-[3-[(E)-1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1ae657b0-87ad-11ee-94a8-fbd85888fc8d.jpg "2D Structure of (1R,2S)-1-[3-[(E)-1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-dicarboxylic 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.36% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.46% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 94.81% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.28% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.88% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.27% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.63% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.23% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.58% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.16% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.41% | 86.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.95% | 91.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.43% | 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.
| Bazzania trilobata |
| PubChem | 162969663 |
| LOTUS | LTS0175937 |
| wikiData | Q105121325 |