2-O-beta-D-Glucopyranuronosyl-D-mannose
| Internal ID | 3072ac86-47bf-4825-aacd-3285457f1f3d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucuronides > O-glucuronides |
| IUPAC Name | 3,4,5-trihydroxy-6-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | C(C1C(C(C(C(O1)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C(C1C(C(C(C(O1)O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C12H20O12/c13-1-2-3(14)5(16)9(11(21)22-2)24-12-7(18)4(15)6(17)8(23-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20) |
| InChI Key | BWAUGERKDLCYMO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H20O12 |
| Molecular Weight | 356.28 g/mol |
| Exact Mass | 356.09547607 g/mol |
| Topological Polar Surface Area (TPSA) | 207.00 Ų |
| XlogP | -3.90 |
| Atomic LogP (AlogP) | -5.30 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 4 |
| CHEBI:175565 |
| 3,4,5-trihydroxy-6-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9222 | 92.22% |
| Caco-2 | - | 0.9483 | 94.83% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.7655 | 76.55% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.9000 | 90.00% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9645 | 96.45% |
| P-glycoprotein inhibitior | - | 0.9118 | 91.18% |
| P-glycoprotein substrate | - | 0.9871 | 98.71% |
| CYP3A4 substrate | - | 0.5422 | 54.22% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.8798 | 87.98% |
| CYP3A4 inhibition | - | 0.9430 | 94.30% |
| CYP2C9 inhibition | - | 0.9438 | 94.38% |
| CYP2C19 inhibition | - | 0.9552 | 95.52% |
| CYP2D6 inhibition | - | 0.9518 | 95.18% |
| CYP1A2 inhibition | - | 0.9694 | 96.94% |
| CYP2C8 inhibition | - | 0.8488 | 84.88% |
| CYP inhibitory promiscuity | - | 0.9125 | 91.25% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7527 | 75.27% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9575 | 95.75% |
| Skin irritation | - | 0.8777 | 87.77% |
| Skin corrosion | - | 0.9702 | 97.02% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5818 | 58.18% |
| Micronuclear | - | 0.7041 | 70.41% |
| Hepatotoxicity | - | 0.8697 | 86.97% |
| skin sensitisation | - | 0.9371 | 93.71% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6918 | 69.18% |
| Acute Oral Toxicity (c) | IV | 0.5011 | 50.11% |
| Estrogen receptor binding | - | 0.6326 | 63.26% |
| Androgen receptor binding | - | 0.6308 | 63.08% |
| Thyroid receptor binding | + | 0.5295 | 52.95% |
| Glucocorticoid receptor binding | - | 0.7667 | 76.67% |
| Aromatase binding | + | 0.5567 | 55.67% |
| PPAR gamma | - | 0.5335 | 53.35% |
| Honey bee toxicity | - | 0.7516 | 75.16% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7155 | 71.55% |
| Fish aquatic toxicity | - | 0.8082 | 80.82% |
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 | 89.84% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.63% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.46% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.15% | 83.82% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.36% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73812535 |
| LOTUS | LTS0267514 |
| wikiData | Q104947090 |