(1R,2S)-1-(3,4-dihydroxyphenyl)-3-[[(2R,3R,4S,5S)-5-[(2R)-2,3-dihydroxypropyl]-3,4-dihydroxyoxolan-2-yl]methoxycarbonyl]-6,7-dihydroxy-1,2-dihydronaphthalene-2-carboxylic acid
| Internal ID | c6bdfead-f570-443a-a6a5-bc4f9d0477d2 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | (1R,2S)-1-(3,4-dihydroxyphenyl)-3-[[(2R,3R,4S,5S)-5-[(2R)-2,3-dihydroxypropyl]-3,4-dihydroxyoxolan-2-yl]methoxycarbonyl]-6,7-dihydroxy-1,2-dihydronaphthalene-2-carboxylic acid |
| SMILES (Canonical) | C1=CC(=C(C=C1C2C(C(=CC3=CC(=C(C=C23)O)O)C(=O)OCC4C(C(C(O4)CC(CO)O)O)O)C(=O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1[C@H]2[C@@H](C(=CC3=CC(=C(C=C23)O)O)C(=O)OC[C@@H]4[C@@H]([C@@H]([C@@H](O4)C[C@H](CO)O)O)O)C(=O)O)O)O |
| InChI | InChI=1S/C26H28O13/c27-8-12(28)6-19-23(33)24(34)20(39-19)9-38-26(37)14-3-11-5-17(31)18(32)7-13(11)21(22(14)25(35)36)10-1-2-15(29)16(30)4-10/h1-5,7,12,19-24,27-34H,6,8-9H2,(H,35,36)/t12-,19+,20-,21-,22-,23-,24+/m1/s1 |
| InChI Key | SPXXGPHPASGHLM-WCDXREMFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H28O13 |
| Molecular Weight | 548.50 g/mol |
| Exact Mass | 548.15299094 g/mol |
| Topological Polar Surface Area (TPSA) | 235.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of (1R,2S)-1-(3,4-dihydroxyphenyl)-3-[[(2R,3R,4S,5S)-5-[(2R)-2,3-dihydroxypropyl]-3,4-dihydroxyoxolan-2-yl]methoxycarbonyl]-6,7-dihydroxy-1,2-dihydronaphthalene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e62e0200-871e-11ee-9860-c56b27560d97.jpg "2D Structure of (1R,2S)-1-(3,4-dihydroxyphenyl)-3-[[(2R,3R,4S,5S)-5-[(2R)-2,3-dihydroxypropyl]-3,4-dihydroxyoxolan-2-yl]methoxycarbonyl]-6,7-dihydroxy-1,2-dihydronaphthalene-2-carboxylic 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 | 99.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.47% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.44% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.97% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.73% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.92% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.83% | 95.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.43% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.54% | 99.17% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.19% | 89.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.83% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 85.82% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.35% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.78% | 85.14% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.80% | 83.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.25% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.95% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.22% | 86.33% |
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 | 163035852 |
| LOTUS | LTS0059390 |
| wikiData | Q105257671 |