(2S,3R,4S,5S,6R)-2-[4-[[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | c5aa12df-ea11-48e1-b216-4ab4160322a7 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[4-[[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=C(C=CC(=C1)CC2(COC(C2CO)C3=CC(=C(C=C3)O)OC)O)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)CC2(COC(C2CO)C3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| InChI | InChI=1S/C26H34O12/c1-34-18-8-14(4-5-16(18)29)24-15(10-27)26(33,12-36-24)9-13-3-6-17(19(7-13)35-2)37-25-23(32)22(31)21(30)20(11-28)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3/t15?,20-,21-,22+,23-,24?,25-,26?/m1/s1 |
| InChI Key | SXGSYHDLSPXCMU-DULKRDRMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O12 |
| Molecular Weight | 538.50 g/mol |
| Exact Mass | 538.20502652 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[4-[[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/c8428750-8639-11ee-80a0-0924c2389796.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[4-[[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-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 | 99.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.12% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.84% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.02% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.66% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.64% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.71% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.63% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.59% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.88% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.62% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.53% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.72% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.60% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.46% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.52% | 97.14% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.87% | 97.50% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.48% | 85.49% |
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.
| Aucklandia costus |
| Epimedium grandiflorum |
| Ligustrum obtusifolium |
| PubChem | 5320285 |
| LOTUS | LTS0274607 |
| wikiData | Q105263108 |