5-Thio-d-mannose
| Internal ID | 83b254a2-405a-4505-aeff-eb08ea61d3c9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides |
| IUPAC Name | (2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal |
| SMILES (Canonical) | C(C(C(C(C(C=O)O)O)O)S)O |
| SMILES (Isomeric) | C([C@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)S)O |
| InChI | InChI=1S/C6H12O5S/c7-1-3(9)5(10)6(11)4(12)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1 |
| InChI Key | IJJLRUSZMLMXCN-KVTDHHQDSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C6H12O5S |
| Molecular Weight | 196.22 g/mol |
| Exact Mass | 196.04054465 g/mol |
| Topological Polar Surface Area (TPSA) | 99.00 Ų |
| XlogP | -2.00 |
| Atomic LogP (AlogP) | -2.44 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| SCHEMBL2320241 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5933 | 59.33% |
| Caco-2 | - | 0.9543 | 95.43% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5933 | 59.33% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.9491 | 94.91% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9790 | 97.90% |
| P-glycoprotein inhibitior | - | 0.9794 | 97.94% |
| P-glycoprotein substrate | - | 0.9623 | 96.23% |
| CYP3A4 substrate | - | 0.7068 | 70.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8043 | 80.43% |
| CYP3A4 inhibition | - | 0.8773 | 87.73% |
| CYP2C9 inhibition | - | 0.8586 | 85.86% |
| CYP2C19 inhibition | - | 0.8909 | 89.09% |
| CYP2D6 inhibition | - | 0.9114 | 91.14% |
| CYP1A2 inhibition | - | 0.6775 | 67.75% |
| CYP2C8 inhibition | - | 0.9821 | 98.21% |
| CYP inhibitory promiscuity | - | 0.9101 | 91.01% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.7957 | 79.57% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9681 | 96.81% |
| Skin irritation | - | 0.5884 | 58.84% |
| Skin corrosion | - | 0.9265 | 92.65% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7720 | 77.20% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7651 | 76.51% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6189 | 61.89% |
| Acute Oral Toxicity (c) | III | 0.3597 | 35.97% |
| Estrogen receptor binding | - | 0.8021 | 80.21% |
| Androgen receptor binding | - | 0.7314 | 73.14% |
| Thyroid receptor binding | - | 0.6886 | 68.86% |
| Glucocorticoid receptor binding | + | 0.5922 | 59.22% |
| Aromatase binding | - | 0.8320 | 83.20% |
| PPAR gamma | - | 0.7674 | 76.74% |
| Honey bee toxicity | - | 0.8673 | 86.73% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.9000 | 90.00% |
| Fish aquatic toxicity | - | 0.7838 | 78.38% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.83% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.45% | 97.29% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.52% | 89.34% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.92% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.81% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 20847505 |
| LOTUS | LTS0245268 |
| wikiData | Q105113968 |