(2S,3S,5S)-2-[[(6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 08af33f8-6a56-4256-9a66-0e0dc00370c4 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | (2S,3S,5S)-2-[[(6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)OC4C(C(C(C(O4)CO)O)O)O)OC)CO)CO |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)OC)CO)CO |
| InChI | InChI=1S/C28H38O13/c1-36-16-6-13(7-17(37-2)22(16)32)20-15(10-30)14(9-29)5-12-8-18(38-3)26(27(39-4)21(12)20)41-28-25(35)24(34)23(33)19(11-31)40-28/h6-8,14-15,19-20,23-25,28-35H,5,9-11H2,1-4H3/t14-,15-,19?,20+,23+,24?,25-,28-/m0/s1 |
| InChI Key | TYCVVKGFKLGEKY-UJEZDFSPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H38O13 |
| Molecular Weight | 582.60 g/mol |
| Exact Mass | 582.23124126 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of (2S,3S,5S)-2-[[(6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/d6670150-862f-11ee-927e-fb53855f2b56.jpg "2D Structure of (2S,3S,5S)-2-[[(6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 | 99.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.40% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.68% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.74% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.75% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.43% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.22% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.77% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.45% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.51% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.19% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.99% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.97% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.92% | 89.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.43% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.20% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.60% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.37% | 90.00% |
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.
| Ruellia patula |
| Ruellia tuberosa |
| PubChem | 162929172 |
| LOTUS | LTS0102613 |
| wikiData | Q105267237 |