[(2R,3S,4S,5R,6R)-6-[[(1S,4R,5S,17R,19S,20R)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
| Internal ID | d29f0060-b7bf-4576-82ef-a1934324b96e |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6R)-6-[[(1S,4R,5S,17R,19S,20R)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H38O18/c1-13(36)47-10-19-24(38)27(41)28(42)33(49-19)52-34(12-35)30-26(40)20(51-34)11-48-31(43)17-8-15-9-18(45-2)25(39)29(46-3)22(15)21(23(17)32(44)50-30)14-4-6-16(37)7-5-14/h4-9,19-21,23-24,26-28,30,33,35,37-42H,10-12H2,1-3H3/t19-,20-,21+,23+,24-,26-,27+,28-,30+,33-,34+/m1/s1 |
| InChI Key | SRNQCBWVXAEHOG-ZYPBWXCLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H38O18 |
| Molecular Weight | 734.70 g/mol |
| Exact Mass | 734.20581436 g/mol |
| Topological Polar Surface Area (TPSA) | 267.00 Ų |
| XlogP | -1.20 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-6-[[(1S,4R,5S,17R,19S,20R)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/99634090-86fe-11ee-b49c-551f21f75272.jpg "2D Structure of [(2R,3S,4S,5R,6R)-6-[[(1S,4R,5S,17R,19S,20R)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate")
| 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 | 99.94% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.76% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.93% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.01% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.65% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.72% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.58% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.48% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.71% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.20% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.20% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.22% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.26% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.23% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.16% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.30% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.84% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.99% | 96.61% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.70% | 97.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.93% | 97.21% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.60% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.15% | 96.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.80% | 89.62% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.96% | 89.67% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.57% | 92.97% |
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 pauciflorum |
| PubChem | 11498627 |
| LOTUS | LTS0116337 |
| wikiData | Q105259321 |