(2S,3S,4R,5R,6S)-6-[4-[(3R,3aS,6S,6aR)-3a-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-6-yl]-2-methoxyphenoxy]-5-(hydroxymethyl)oxane-2,3,4-triol
| Internal ID | ac0f85e0-5392-44bb-8a95-cdeca2fdfce6 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | (2S,3S,4R,5R,6S)-6-[4-[(3R,3aS,6S,6aR)-3a-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-6-yl]-2-methoxyphenoxy]-5-(hydroxymethyl)oxane-2,3,4-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H32O12/c1-33-18-8-13(3-5-16(18)28)23-26(32)11-36-22(15(26)10-35-23)12-4-6-17(19(7-12)34-2)37-25-14(9-27)20(29)21(30)24(31)38-25/h3-8,14-15,20-25,27-32H,9-11H2,1-2H3/t14-,15-,20-,21+,22-,23-,24+,25+,26-/m1/s1 |
| InChI Key | KPZWNZOLVDRTMM-YRDWWIAGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H32O12 |
| Molecular Weight | 536.50 g/mol |
| Exact Mass | 536.18937645 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4R,5R,6S)-6-[4-[(3R,3aS,6S,6aR)-3a-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-6-yl]-2-methoxyphenoxy]-5-(hydroxymethyl)oxane-2,3,4-triol](https://plantaedb.com/storage/docs/compounds/2023/11/98d8cc00-8414-11ee-864d-9349f8831395.jpg "2D Structure of (2S,3S,4R,5R,6S)-6-[4-[(3R,3aS,6S,6aR)-3a-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-6-yl]-2-methoxyphenoxy]-5-(hydroxymethyl)oxane-2,3,4-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 | 99.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.44% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.35% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.95% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.45% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.92% | 95.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.99% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.59% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.10% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.81% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.38% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.11% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.78% | 90.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.40% | 86.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.63% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.18% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.80% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.18% | 94.45% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.40% | 85.49% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.33% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.14% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.89% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.96% | 95.83% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.75% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.24% | 91.07% |
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.
| Valeriana prionophylla |
| PubChem | 163044542 |
| LOTUS | LTS0060649 |
| wikiData | Q105245875 |