(2S,3R,4S,5S,6R)-2-[4-[(2R,3S)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | e90a55a8-c310-4c6b-8d36-0960be7ace80 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[4-[(2R,3S)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)CO)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C[C@H](CO)[C@@H](CC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)CO)O |
| InChI | InChI=1S/C26H36O11/c1-34-20-9-14(3-5-18(20)30)7-16(11-27)17(12-28)8-15-4-6-19(21(10-15)35-2)36-26-25(33)24(32)23(31)22(13-29)37-26/h3-6,9-10,16-17,22-33H,7-8,11-13H2,1-2H3/t16-,17+,22-,23-,24+,25-,26-/m1/s1 |
| InChI Key | PCWPSOCJBMEHGK-OASYUQNDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O11 |
| Molecular Weight | 524.60 g/mol |
| Exact Mass | 524.22576196 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[4-[(2R,3S)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/3ca77e20-854b-11ee-80e5-37f4cf52c481.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[4-[(2R,3S)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.59% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.88% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.86% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.55% | 90.20% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.36% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.70% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.89% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.64% | 92.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.17% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.59% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.03% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.95% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.16% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.14% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.23% | 99.15% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.94% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.67% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.60% | 89.62% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.41% | 96.21% |
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.
| Annona squamosa |
| Antidesma membranaceum |
| PubChem | 163016092 |
| LOTUS | LTS0161345 |
| wikiData | Q104665514 |