(2R,3S,4S,5S)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
| Internal ID | 79d47eff-c263-4a5d-a988-797036ec34b9 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | (2R,3S,4S,5S)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=C(C=C2C(C(C(CC2=C1)CO)COC3C(C(C(CO3)O)O)O)C4=CC(=C(C=C4)O)OC)O |
| SMILES (Isomeric) | COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO[C@H]3[C@H]([C@H]([C@H](CO3)O)O)O)C4=CC(=C(C=C4)O)OC)O |
| InChI | InChI=1S/C25H32O10/c1-32-20-6-12(3-4-17(20)27)22-15-8-18(28)21(33-2)7-13(15)5-14(9-26)16(22)10-34-25-24(31)23(30)19(29)11-35-25/h3-4,6-8,14,16,19,22-31H,5,9-11H2,1-2H3/t14-,16-,19-,22-,23-,24-,25+/m0/s1 |
| InChI Key | TXSJJCSJHIDTDE-DWSIPUSOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O10 |
| Molecular Weight | 492.50 g/mol |
| Exact Mass | 492.19954721 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5S)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/8462eab0-85ff-11ee-bbe6-5dec225f2f8f.jpg "2D Structure of (2R,3S,4S,5S)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]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 | 99.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.84% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.83% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.58% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 94.52% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.69% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.79% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.43% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.43% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.46% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.91% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.93% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.55% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.91% | 90.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.84% | 86.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.62% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.16% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.71% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.55% | 89.00% |
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.
| Saraca asoca |
| PubChem | 154497439 |
| LOTUS | LTS0210939 |
| wikiData | Q105266974 |