[(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-oxospiro[5,5a,6,7,8a,8b-hexahydro-4H-thieno[3,2-g][1]benzofuran-2,2'-oxane]-4'-yl] 4-hydroxybenzoate
| Internal ID | 81d2fe54-443d-4db1-8a7c-fd7091e15204 |
| 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-oxospiro[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(CSC5C4O2)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[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/C40H56O23S/c1-13-11-55-39(8-18(13)57-34(52)15-3-5-16(43)6-4-15)38(53)40(54)22(44)7-17-21(12-64-32(17)33(40)63-39)60-37-31(27(49)24(46)19(9-41)59-37)62-36-29(51)30(25(47)20(10-42)58-36)61-35-28(50)26(48)23(45)14(2)56-35/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-/m1/s1 |
| InChI Key | VSMSZNRYCVGEDE-JYLRGUBCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H56O23S |
| Molecular Weight | 936.90 g/mol |
| Exact Mass | 936.29330920 g/mol |
| Topological Polar Surface Area (TPSA) | 385.00 Ų |
| XlogP | -3.70 |
| 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-oxospiro[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/2023/11/8cd51780-8240-11ee-ab42-699f0aafcece.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-oxospiro[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 | 99.57% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.93% | 91.11% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 96.64% | 94.97% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.24% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.10% | 86.33% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 94.64% | 94.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.39% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.56% | 97.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.36% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.30% | 91.19% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.22% | 94.08% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 88.90% | 97.53% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.37% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.53% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.39% | 94.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.25% | 93.10% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.08% | 96.90% |
| CHEMBL3232685 | O00257 | E3 SUMO-protein ligase CBX4 | 85.91% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.50% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.02% | 95.56% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.87% | 85.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.57% | 99.17% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.83% | 97.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.42% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.93% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.65% | 97.79% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.31% | 83.57% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.86% | 96.61% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.44% | 96.21% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.41% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.15% | 90.00% |
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 | 100992285 |
| LOTUS | LTS0172982 |
| wikiData | Q105292373 |