[(2S,3aR,4S,4'S,5'R,5aR,6R,8R,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-methyloxan-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 | 4d24b014-cf62-4514-93de-d6e6a4a7c9ad |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [(2S,3aR,4S,4'S,5'R,5aR,6R,8R,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-methyloxan-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H56O23S/c1-13-11-55-39(9-19(13)58-34(51)16-4-6-17(42)7-5-16)38(52)40(53)22(43)8-18-21(12-64(54)32(18)33(40)63-39)60-37-31(27(48)24(45)15(3)57-37)62-36-29(50)30(25(46)20(10-41)59-36)61-35-28(49)26(47)23(44)14(2)56-35/h4-7,13-15,18-33,35-37,41-50,53H,8-12H2,1-3H3/t13-,14+,15-,18-,19+,20-,21+,22+,23+,24-,25-,26-,27+,28-,29-,30+,31-,32+,33-,35+,36+,37+,39+,40-,64-/m1/s1 |
| InChI Key | AXXVIFVEPZSWNX-DGAFGQNUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H56O23S |
| Molecular Weight | 936.90 g/mol |
| Exact Mass | 936.29330920 g/mol |
| Topological Polar Surface Area (TPSA) | 376.00 Ų |
| XlogP | -4.80 |
| Atomic LogP (AlogP) | -5.23 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [(2S,3aR,4S,4'S,5'R,5aR,6R,8R,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-methyloxan-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/2023/11/5c0d2bf0-8637-11ee-aa89-d9a8f2eb8991.jpg "2D Structure of [(2S,3aR,4S,4'S,5'R,5aR,6R,8R,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-methyloxan-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 (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8431 | 84.31% |
| Caco-2 | - | 0.8773 | 87.73% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Lysosomes | 0.4106 | 41.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8246 | 82.46% |
| OATP1B3 inhibitior | + | 0.9311 | 93.11% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8837 | 88.37% |
| P-glycoprotein inhibitior | + | 0.7292 | 72.92% |
| P-glycoprotein substrate | + | 0.7527 | 75.27% |
| CYP3A4 substrate | + | 0.7418 | 74.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8698 | 86.98% |
| CYP3A4 inhibition | + | 0.5190 | 51.90% |
| CYP2C9 inhibition | - | 0.8113 | 81.13% |
| CYP2C19 inhibition | - | 0.7191 | 71.91% |
| CYP2D6 inhibition | - | 0.8902 | 89.02% |
| CYP1A2 inhibition | - | 0.7405 | 74.05% |
| CYP2C8 inhibition | + | 0.7625 | 76.25% |
| CYP inhibitory promiscuity | - | 0.9126 | 91.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6212 | 62.12% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | - | 0.9070 | 90.70% |
| Skin irritation | - | 0.7613 | 76.13% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6922 | 69.22% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8519 | 85.19% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4579 | 45.79% |
| Acute Oral Toxicity (c) | III | 0.5543 | 55.43% |
| Estrogen receptor binding | + | 0.7996 | 79.96% |
| Androgen receptor binding | + | 0.7159 | 71.59% |
| Thyroid receptor binding | + | 0.5489 | 54.89% |
| Glucocorticoid receptor binding | + | 0.7284 | 72.84% |
| Aromatase binding | + | 0.5306 | 53.06% |
| PPAR gamma | + | 0.7794 | 77.94% |
| Honey bee toxicity | - | 0.6095 | 60.95% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9897 | 98.97% |
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 | 99.69% | 91.49% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 97.10% | 94.97% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.82% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.14% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.85% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.72% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.09% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.59% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.90% | 97.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 90.28% | 94.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.21% | 91.19% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 88.44% | 97.53% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.29% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.17% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.52% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.85% | 95.93% |
| CHEMBL3232685 | O00257 | E3 SUMO-protein ligase CBX4 | 85.50% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.87% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.69% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.52% | 99.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.95% | 91.24% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.74% | 95.83% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.70% | 85.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.67% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.62% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.58% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.24% | 91.07% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.14% | 96.90% |
| 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% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.12% | 97.25% |
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.
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| There are no matching plants. |
| PubChem | 154497826 |
| LOTUS | LTS0265518 |
| wikiData | Q104920885 |