[(2S,3aR,4S,4'S,5'R,5aR,6R,8aS,8bS)-6-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4-dihydroxy-5'-methyl-3,8-dioxospiro[5,5a,6,7,8a,8b-hexahydro-4H-thieno[3,2-g][1]benzofuran-2,2'-oxane]-4'-yl] 4-hydroxybenzoate
| Internal ID | 340922a9-6f9c-407f-b932-d2bb07308163 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [(2S,3aR,4S,4'S,5'R,5aR,6R,8aS,8bS)-6-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4-dihydroxy-5'-methyl-3,8-dioxospiro[5,5a,6,7,8a,8b-hexahydro-4H-thieno[3,2-g][1]benzofuran-2,2'-oxane]-4'-yl] 4-hydroxybenzoate |
| SMILES (Canonical) | CC1COC2(CC1OC(=O)C3=CC=C(C=C3)O)C(=O)C4(C(CC5C(CS(=O)C5C4O2)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)C3=CC=C(C=C3)O)C(=O)[C@]4([C@H](C[C@@H]5[C@H](CS(=O)[C@@H]5[C@H]4O2)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O |
| InChI | InChI=1S/C40H56O24S/c1-13-11-56-39(8-18(13)58-34(52)15-3-5-16(43)6-4-15)38(53)40(54)22(44)7-17-21(12-65(55)32(17)33(40)64-39)61-37-31(27(49)24(46)19(9-41)60-37)63-36-29(51)30(25(47)20(10-42)59-36)62-35-28(50)26(48)23(45)14(2)57-35/h3-6,13-14,17-33,35-37,41-51,54H,7-12H2,1-2H3/t13-,14+,17-,18+,19-,20-,21+,22+,23+,24-,25-,26-,27+,28-,29-,30+,31-,32+,33-,35+,36+,37+,39+,40-,65?/m1/s1 |
| InChI Key | MSXJNVQBSSTHHY-VVUHNZHVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H56O24S |
| Molecular Weight | 952.90 g/mol |
| Exact Mass | 952.28822382 g/mol |
| Topological Polar Surface Area (TPSA) | 396.00 Ų |
| XlogP | -5.30 |
| There are no found synonyms. |
![2D Structure of [(2S,3aR,4S,4'S,5'R,5aR,6R,8aS,8bS)-6-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4-dihydroxy-5'-methyl-3,8-dioxospiro[5,5a,6,7,8a,8b-hexahydro-4H-thieno[3,2-g][1]benzofuran-2,2'-oxane]-4'-yl] 4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/3036d2a0-861b-11ee-ab36-d5abe51eee88.jpg "2D Structure of [(2S,3aR,4S,4'S,5'R,5aR,6R,8aS,8bS)-6-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4-dihydroxy-5'-methyl-3,8-dioxospiro[5,5a,6,7,8a,8b-hexahydro-4H-thieno[3,2-g][1]benzofuran-2,2'-oxane]-4'-yl] 4-hydroxybenzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.67% | 91.49% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 97.10% | 94.97% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.88% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.46% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.09% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.85% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.17% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.23% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.15% | 97.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.87% | 94.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.06% | 91.19% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 88.44% | 97.53% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.17% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.97% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.77% | 95.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.52% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.15% | 99.17% |
| CHEMBL3232685 | O00257 | E3 SUMO-protein ligase CBX4 | 85.63% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.87% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.69% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.59% | 91.24% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.74% | 95.83% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.44% | 92.50% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.94% | 85.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.62% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.58% | 92.94% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.41% | 96.90% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.24% | 91.07% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.14% | 93.10% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.43% | 93.04% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.21% | 97.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.17% | 99.23% |
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.
| Breynia vitis-idaea |
| PubChem | 101607123 |
| LOTUS | LTS0137901 |
| wikiData | Q105171514 |