(2S,3R,4S,5R)-2-[4-[(1R,2R)-1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]oxane-3,4,5-triol
| Internal ID | 00bc20ae-0b42-4cb4-8a77-d247b7b57db6 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | (2S,3R,4S,5R)-2-[4-[(1R,2R)-1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=C(C=CC(=C1)CCCO)OC(CO)C(C2=CC(=C(C=C2)OC3C(C(C(CO3)O)O)O)OC)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)CCCO)O[C@H](CO)[C@@H](C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)OC)O |
| InChI | InChI=1S/C25H34O11/c1-32-19-10-14(4-3-9-26)5-7-17(19)35-21(12-27)22(29)15-6-8-18(20(11-15)33-2)36-25-24(31)23(30)16(28)13-34-25/h5-8,10-11,16,21-31H,3-4,9,12-13H2,1-2H3/t16-,21-,22-,23+,24-,25+/m1/s1 |
| InChI Key | WKWOMGUCNMHNPD-FWSBJAEPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O11 |
| Molecular Weight | 510.50 g/mol |
| Exact Mass | 510.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5R)-2-[4-[(1R,2R)-1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/71bebce0-8549-11ee-af49-3dacfb90ea91.jpg "2D Structure of (2S,3R,4S,5R)-2-[4-[(1R,2R)-1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.60% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.39% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.03% | 98.95% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 93.17% | 87.16% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.24% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.12% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.87% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.43% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.25% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.35% | 86.92% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.27% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.11% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.07% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.64% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.95% | 91.11% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 85.37% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.89% | 92.62% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.95% | 95.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.79% | 90.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.41% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.14% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.97% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.04% | 97.09% |
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.
| Picea abies |
| PubChem | 162904114 |
| LOTUS | LTS0239139 |
| wikiData | Q105307767 |