(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol
| Internal ID | 25f76c92-d2c2-46c7-9391-c7c64a7d51af |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol |
| SMILES (Canonical) | C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O |
| InChI | InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10-,11-,12-/m1/s1 |
| InChI Key | BJRNKVDFDLYUGJ-LZQZFOIKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16O7 |
| Molecular Weight | 272.25 g/mol |
| Exact Mass | 272.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -1.43 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8477 | 84.77% |
| Caco-2 | - | 0.7795 | 77.95% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.6581 | 65.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9413 | 94.13% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9783 | 97.83% |
| P-glycoprotein inhibitior | - | 0.9527 | 95.27% |
| P-glycoprotein substrate | - | 0.9829 | 98.29% |
| CYP3A4 substrate | - | 0.5643 | 56.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8139 | 81.39% |
| CYP3A4 inhibition | - | 0.9064 | 90.64% |
| CYP2C9 inhibition | - | 0.8842 | 88.42% |
| CYP2C19 inhibition | - | 0.8964 | 89.64% |
| CYP2D6 inhibition | - | 0.9361 | 93.61% |
| CYP1A2 inhibition | - | 0.9469 | 94.69% |
| CYP2C8 inhibition | - | 0.6568 | 65.68% |
| CYP inhibitory promiscuity | - | 0.7203 | 72.03% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6342 | 63.42% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.8041 | 80.41% |
| Skin irritation | - | 0.8321 | 83.21% |
| Skin corrosion | - | 0.9712 | 97.12% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7132 | 71.32% |
| Micronuclear | - | 0.6141 | 61.41% |
| Hepatotoxicity | - | 0.9375 | 93.75% |
| skin sensitisation | - | 0.8479 | 84.79% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5599 | 55.99% |
| Acute Oral Toxicity (c) | III | 0.6959 | 69.59% |
| Estrogen receptor binding | - | 0.8407 | 84.07% |
| Androgen receptor binding | - | 0.5375 | 53.75% |
| Thyroid receptor binding | - | 0.5781 | 57.81% |
| Glucocorticoid receptor binding | - | 0.6081 | 60.81% |
| Aromatase binding | - | 0.7771 | 77.71% |
| PPAR gamma | + | 0.5756 | 57.56% |
| Honey bee toxicity | - | 0.8583 | 85.83% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6850 | 68.50% |
| Fish aquatic toxicity | - | 0.5310 | 53.10% |
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 | 98.11% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.12% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.11% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.62% | 95.93% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 88.41% | 98.35% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.36% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.01% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.64% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.09% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.80% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.33% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.54% | 86.92% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.16% | 85.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 7576924 |
| NPASS | NPC48645 |
| LOTUS | LTS0237720 |
| wikiData | Q104937295 |