(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(5-methyl-2-propan-2-yl-2H-furan-5-yl)oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 80eae1e9-a8e7-49f9-afeb-8e6314312b12 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(5-methyl-2-propan-2-yl-2H-furan-5-yl)oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(C)C1C=CC(O1)(C)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O |
| SMILES (Isomeric) | CC(C)C1C=CC(O1)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| InChI | InChI=1S/C20H34O12/c1-8(2)9-4-5-20(3,31-9)32-19-16(27)14(25)17(11(7-22)29-19)30-18-15(26)13(24)12(23)10(6-21)28-18/h4-5,8-19,21-27H,6-7H2,1-3H3/t9?,10-,11-,12-,13+,14-,15-,16-,17-,18+,19+,20?/m1/s1 |
| InChI Key | OWQYXIQFRVFREU-FHDQJVEBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O12 |
| Molecular Weight | 466.50 g/mol |
| Exact Mass | 466.20502652 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | -2.40 |
| Atomic LogP (AlogP) | -3.05 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(5-methyl-2-propan-2-yl-2H-furan-5-yl)oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/07/65171ae0-25e7-11ee-8ce9-39f9bb37f352.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(5-methyl-2-propan-2-yl-2H-furan-5-yl)oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9133 | 91.33% |
| Caco-2 | - | 0.8778 | 87.78% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.8001 | 80.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8972 | 89.72% |
| OATP1B3 inhibitior | + | 0.9514 | 95.14% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9609 | 96.09% |
| P-glycoprotein inhibitior | - | 0.7094 | 70.94% |
| P-glycoprotein substrate | - | 0.8764 | 87.64% |
| CYP3A4 substrate | + | 0.5801 | 58.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8491 | 84.91% |
| CYP3A4 inhibition | - | 0.9103 | 91.03% |
| CYP2C9 inhibition | - | 0.8948 | 89.48% |
| CYP2C19 inhibition | - | 0.8794 | 87.94% |
| CYP2D6 inhibition | - | 0.9234 | 92.34% |
| CYP1A2 inhibition | - | 0.9200 | 92.00% |
| CYP2C8 inhibition | - | 0.7898 | 78.98% |
| CYP inhibitory promiscuity | - | 0.6699 | 66.99% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5988 | 59.88% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9632 | 96.32% |
| Skin irritation | - | 0.8598 | 85.98% |
| Skin corrosion | - | 0.9594 | 95.94% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6903 | 69.03% |
| Micronuclear | - | 0.8241 | 82.41% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8808 | 88.08% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8588 | 85.88% |
| Acute Oral Toxicity (c) | III | 0.5937 | 59.37% |
| Estrogen receptor binding | + | 0.6495 | 64.95% |
| Androgen receptor binding | + | 0.5713 | 57.13% |
| Thyroid receptor binding | + | 0.5709 | 57.09% |
| Glucocorticoid receptor binding | - | 0.5059 | 50.59% |
| Aromatase binding | + | 0.6886 | 68.86% |
| PPAR gamma | + | 0.5696 | 56.96% |
| Honey bee toxicity | - | 0.6225 | 62.25% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.97% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.74% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.20% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.74% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.58% | 85.14% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.44% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.24% | 93.56% |
| CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 82.89% | 87.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.19% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.99% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.67% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.82% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.71% | 94.45% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.08% | 97.47% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.01% | 95.83% |
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compound!
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