(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol
| Internal ID | eedc5a9d-a8e1-4226-bfee-527e2721ad55 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | C1=CC(=CC=C1CCOC2C(C(C(C(O2)CO)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1CCOC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| InChI | InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14?/m1/s1 |
| InChI Key | ILRCGYURZSFMEG-RQICVUQASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20O7 |
| Molecular Weight | 300.30 g/mol |
| Exact Mass | 300.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -1.25 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/07/2r3s4s5r-2-hydroxymethyl-6-2-4-hydroxyphenylethoxyoxane-345-triol.jpg "2D Structure of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8802 | 88.02% |
| Caco-2 | - | 0.6829 | 68.29% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.7616 | 76.16% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8766 | 87.66% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9397 | 93.97% |
| P-glycoprotein inhibitior | - | 0.9340 | 93.40% |
| P-glycoprotein substrate | - | 0.9367 | 93.67% |
| CYP3A4 substrate | - | 0.5279 | 52.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7901 | 79.01% |
| CYP3A4 inhibition | - | 0.9199 | 91.99% |
| CYP2C9 inhibition | - | 0.6947 | 69.47% |
| CYP2C19 inhibition | - | 0.8280 | 82.80% |
| CYP2D6 inhibition | - | 0.9250 | 92.50% |
| CYP1A2 inhibition | - | 0.9209 | 92.09% |
| CYP2C8 inhibition | + | 0.5884 | 58.84% |
| CYP inhibitory promiscuity | - | 0.7578 | 75.78% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6024 | 60.24% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.7844 | 78.44% |
| Skin irritation | - | 0.8232 | 82.32% |
| Skin corrosion | - | 0.9639 | 96.39% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6252 | 62.52% |
| Micronuclear | - | 0.7641 | 76.41% |
| Hepatotoxicity | - | 0.9375 | 93.75% |
| skin sensitisation | - | 0.8659 | 86.59% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6990 | 69.90% |
| Acute Oral Toxicity (c) | III | 0.6376 | 63.76% |
| Estrogen receptor binding | - | 0.8469 | 84.69% |
| Androgen receptor binding | + | 0.5315 | 53.15% |
| Thyroid receptor binding | - | 0.4940 | 49.40% |
| Glucocorticoid receptor binding | - | 0.6644 | 66.44% |
| Aromatase binding | - | 0.8326 | 83.26% |
| PPAR gamma | - | 0.4859 | 48.59% |
| Honey bee toxicity | - | 0.7209 | 72.09% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6550 | 65.50% |
| Fish aquatic toxicity | - | 0.6961 | 69.61% |
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 | 96.51% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.04% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.68% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.93% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.70% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.16% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.67% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.46% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.79% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.32% | 97.09% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.42% | 85.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.99% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.85% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.26% | 86.33% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.24% | 94.23% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.10% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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