(2R,4R,5R,6R)-4-(hydroxymethyl)-6-methyloxane-2,5-diol
| Internal ID | 3c751ff5-607e-4295-9336-7c57b79711d4 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | (2R,4R,5R,6R)-4-(hydroxymethyl)-6-methyloxane-2,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H14O4/c1-4-7(10)5(3-8)2-6(9)11-4/h4-10H,2-3H2,1H3/t4-,5-,6-,7+/m1/s1 |
| InChI Key | BNXOUFNLXOGIOT-GBNDHIKLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H14O4 |
| Molecular Weight | 162.18 g/mol |
| Exact Mass | 162.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.92 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8197 | 81.97% |
| Caco-2 | - | 0.7393 | 73.93% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6218 | 62.18% |
| OATP2B1 inhibitior | - | 0.8474 | 84.74% |
| OATP1B1 inhibitior | + | 0.9320 | 93.20% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9794 | 97.94% |
| P-glycoprotein inhibitior | - | 0.9783 | 97.83% |
| P-glycoprotein substrate | - | 0.9270 | 92.70% |
| CYP3A4 substrate | - | 0.6260 | 62.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7954 | 79.54% |
| CYP3A4 inhibition | - | 0.9634 | 96.34% |
| CYP2C9 inhibition | - | 0.9663 | 96.63% |
| CYP2C19 inhibition | - | 0.9667 | 96.67% |
| CYP2D6 inhibition | - | 0.9701 | 97.01% |
| CYP1A2 inhibition | - | 0.9784 | 97.84% |
| CYP2C8 inhibition | - | 0.9873 | 98.73% |
| CYP inhibitory promiscuity | - | 0.9609 | 96.09% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7050 | 70.50% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.8773 | 87.73% |
| Skin irritation | - | 0.8223 | 82.23% |
| Skin corrosion | - | 0.9421 | 94.21% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6578 | 65.78% |
| Micronuclear | - | 0.7441 | 74.41% |
| Hepatotoxicity | - | 0.6148 | 61.48% |
| skin sensitisation | - | 0.9193 | 91.93% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5764 | 57.64% |
| Acute Oral Toxicity (c) | III | 0.5116 | 51.16% |
| Estrogen receptor binding | - | 0.8382 | 83.82% |
| Androgen receptor binding | - | 0.8326 | 83.26% |
| Thyroid receptor binding | - | 0.7073 | 70.73% |
| Glucocorticoid receptor binding | - | 0.8178 | 81.78% |
| Aromatase binding | - | 0.8095 | 80.95% |
| PPAR gamma | - | 0.8005 | 80.05% |
| Honey bee toxicity | - | 0.9402 | 94.02% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.9457 | 94.57% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.43% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.43% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.16% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.88% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.51% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.43% | 91.11% |
| CHEMBL3589 | P55263 | Adenosine kinase | 82.84% | 98.05% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.40% | 96.95% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.14% | 98.46% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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