(1S,2R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxylic acid
| Internal ID | 0a6390fc-9d89-486a-8388-dbd6dc007718 |
| Taxonomy | Lignans, neolignans and related compounds > Aryltetralin lignans |
| IUPAC Name | (1S,2R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxylic acid |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C2C(C(=CC3=CC(=C(C(=C23)OC)O)OC)C(=O)O)C(=O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](C(=CC3=CC(=C(C(=C23)OC)O)OC)C(=O)O)C(=O)O |
| InChI | InChI=1S/C22H22O10/c1-29-12-7-10(8-13(30-2)18(12)23)15-16-9(5-11(21(25)26)17(15)22(27)28)6-14(31-3)19(24)20(16)32-4/h5-8,15,17,23-24H,1-4H3,(H,25,26)(H,27,28)/t15-,17-/m0/s1 |
| InChI Key | MQRBOKLXGOXXGG-RDJZCZTQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H22O10 |
| Molecular Weight | 446.40 g/mol |
| Exact Mass | 446.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
| 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 | 98.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.80% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.49% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.49% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.17% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.05% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.94% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.75% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.16% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.97% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.05% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.03% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.92% | 92.94% |
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.
| Ulmus thomasii |
| PubChem | 44384523 |
| LOTUS | LTS0103133 |
| wikiData | Q105170219 |