(4R,5S,17R,19S,20R)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-19-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraene-3,14-dione
| Internal ID | 90748192-e76b-4a97-8dd0-a1c469482a97 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | (4R,5S,17R,19S,20R)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-19-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraene-3,14-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H36O17/c1-43-16-8-13-7-15-21(19(12-3-5-14(35)6-4-12)20(13)27(44-2)23(16)37)30(42)47-28-24(38)18(10-45-29(15)41)48-32(28,11-34)49-31-26(40)25(39)22(36)17(9-33)46-31/h3-8,17-19,21-22,24-26,28,31,33-40H,9-11H2,1-2H3/t17-,18-,19+,21+,22-,24-,25+,26-,28?,31-,32+/m1/s1 |
| InChI Key | QOIOXLKARYNOJQ-OARKFFQGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H36O17 |
| Molecular Weight | 692.60 g/mol |
| Exact Mass | 692.19524968 g/mol |
| Topological Polar Surface Area (TPSA) | 261.00 Ų |
| XlogP | -1.20 |
| There are no found synonyms. |
![2D Structure of (4R,5S,17R,19S,20R)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-19-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraene-3,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8ab03f20-852a-11ee-b81e-7f8460fbfdfa.jpg "2D Structure of (4R,5S,17R,19S,20R)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-19-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraene-3,14-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.85% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.26% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.48% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.80% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.46% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.18% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.50% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.41% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.06% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.64% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.80% | 98.95% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 88.88% | 97.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.77% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.59% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.80% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.33% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.92% | 92.62% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.71% | 96.61% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.27% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.22% | 86.92% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.82% | 92.97% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.78% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.38% | 89.62% |
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.
| Eritrichium splendens |
| PubChem | 163193597 |
| LOTUS | LTS0094568 |
| wikiData | Q105224911 |