(2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3a-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 6c506d9f-7b38-4d56-b539-2d1845966092 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3a-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C2C3COC(C3(CO2)O)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O |
| InChI | InChI=1S/C26H32O12/c1-33-17-7-12(3-5-15(17)28)23-14-10-35-24(26(14,32)11-36-23)13-4-6-16(18(8-13)34-2)37-25-22(31)21(30)20(29)19(9-27)38-25/h3-8,14,19-25,27-32H,9-11H2,1-2H3/t14-,19-,20-,21+,22-,23-,24-,25-,26-/m1/s1 |
| InChI Key | ORRYWOBRSQRASU-ZOKOZUFBSA-N |
| Popularity | 1 reference 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 | -0.60 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3a-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/07/cd42d1c0-2422-11ee-9363-43c06d57989d.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3a-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-yl]-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 | 99.47% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.92% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.14% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.83% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.86% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.49% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.25% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.58% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.01% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.22% | 89.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.18% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.02% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.74% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.20% | 97.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.23% | 86.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.35% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.11% | 96.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.61% | 85.49% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.22% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.23% | 99.17% |
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.
| Carex distachya |
| Eucommia ulmoides |
| Fraxinus angustifolia subsp. oxycarpa |
| Fraxinus ornus |
| Olea europaea |
| PubChem | 14756314 |
| NPASS | NPC117743 |
| LOTUS | LTS0204558 |
| wikiData | Q105198404 |