(2S,3R,4R,5R,6S)-4,5,6-trihydroxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid
| Internal ID | fbc6f635-9184-4c62-9cf7-24649cdf7257 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives > Glucuronic acid derivatives |
| IUPAC Name | (2S,3R,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H20O11/c1-2-3(13)4(14)7(17)12(21-2)23-8-5(15)6(16)11(20)22-9(8)10(18)19/h2-9,11-17,20H,1H3,(H,18,19)/t2-,3-,4+,5+,6+,7+,8+,9-,11-,12-/m0/s1 |
| InChI Key | YLAIFAUCSMMVDB-QGINKGDOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H20O11 |
| Molecular Weight | 340.28 g/mol |
| Exact Mass | 340.10056145 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | -4.00 |
| Atomic LogP (AlogP) | -4.28 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 3 |
| GlyTouCan:G85359AD |
| G85359AD |
| (2S,3R,4R,5R,6S)-4,5,6-trihydroxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6176 | 61.76% |
| Caco-2 | - | 0.9248 | 92.48% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7607 | 76.07% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.9119 | 91.19% |
| OATP1B3 inhibitior | + | 0.9546 | 95.46% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9794 | 97.94% |
| P-glycoprotein inhibitior | - | 0.9175 | 91.75% |
| P-glycoprotein substrate | - | 0.9611 | 96.11% |
| CYP3A4 substrate | - | 0.5163 | 51.63% |
| CYP2C9 substrate | - | 0.8082 | 80.82% |
| CYP2D6 substrate | - | 0.8893 | 88.93% |
| CYP3A4 inhibition | - | 0.8595 | 85.95% |
| CYP2C9 inhibition | - | 0.9562 | 95.62% |
| CYP2C19 inhibition | - | 0.9385 | 93.85% |
| CYP2D6 inhibition | - | 0.9595 | 95.95% |
| CYP1A2 inhibition | - | 0.9014 | 90.14% |
| CYP2C8 inhibition | - | 0.9020 | 90.20% |
| CYP inhibitory promiscuity | - | 0.8301 | 83.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6449 | 64.49% |
| Eye corrosion | - | 0.9662 | 96.62% |
| Eye irritation | - | 0.9631 | 96.31% |
| Skin irritation | - | 0.6515 | 65.15% |
| Skin corrosion | - | 0.8984 | 89.84% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6859 | 68.59% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.7663 | 76.63% |
| skin sensitisation | - | 0.9130 | 91.30% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7226 | 72.26% |
| Acute Oral Toxicity (c) | III | 0.6613 | 66.13% |
| Estrogen receptor binding | - | 0.5206 | 52.06% |
| Androgen receptor binding | - | 0.7299 | 72.99% |
| Thyroid receptor binding | - | 0.5070 | 50.70% |
| Glucocorticoid receptor binding | - | 0.6367 | 63.67% |
| Aromatase binding | + | 0.5529 | 55.29% |
| PPAR gamma | - | 0.5379 | 53.79% |
| Honey bee toxicity | - | 0.7275 | 72.75% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6655 | 66.55% |
| Fish aquatic toxicity | - | 0.5562 | 55.62% |
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 | 91.94% | 91.49% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.56% | 97.36% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.44% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.83% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.28% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.50% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.47% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.32% | 99.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.44% | 87.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.93% | 94.73% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.62% | 81.11% |
| PubChem | 131801241 |
| LOTUS | LTS0186166 |
| wikiData | Q105350019 |