6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1,3-benzoxazol-2-one
| Internal ID | a7b5c8e9-fd3d-45ef-a7c0-3da87079c8c8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1,3-benzoxazol-2-one |
| SMILES (Canonical) | C1=CC2=C(C=C1OC3C(C(C(C(O3)CO)O)O)O)OC(=O)N2 |
| SMILES (Isomeric) | C1=CC2=C(C=C1OC3C(C(C(C(O3)CO)O)O)O)OC(=O)N2 |
| InChI | InChI=1S/C13H15NO8/c15-4-8-9(16)10(17)11(18)12(21-8)20-5-1-2-6-7(3-5)22-13(19)14-6/h1-3,8-12,15-18H,4H2,(H,14,19) |
| InChI Key | BCWUFYWJGPPYJP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H15NO8 |
| Molecular Weight | 313.26 g/mol |
| Exact Mass | 313.07976644 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -1.70 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1,3-benzoxazol-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/6-345-trihydroxy-6-hydroxymethyloxan-2-yloxy-3h-13-benzoxazol-2-one.jpg "2D Structure of 6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1,3-benzoxazol-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7448 | 74.48% |
| Caco-2 | - | 0.8106 | 81.06% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4619 | 46.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9340 | 93.40% |
| OATP1B3 inhibitior | + | 0.9432 | 94.32% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8362 | 83.62% |
| P-glycoprotein inhibitior | - | 0.9394 | 93.94% |
| P-glycoprotein substrate | - | 0.9517 | 95.17% |
| CYP3A4 substrate | + | 0.5077 | 50.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8344 | 83.44% |
| CYP3A4 inhibition | - | 0.9214 | 92.14% |
| CYP2C9 inhibition | - | 0.8900 | 89.00% |
| CYP2C19 inhibition | - | 0.8441 | 84.41% |
| CYP2D6 inhibition | - | 0.8649 | 86.49% |
| CYP1A2 inhibition | - | 0.5820 | 58.20% |
| CYP2C8 inhibition | - | 0.8245 | 82.45% |
| CYP inhibitory promiscuity | - | 0.7156 | 71.56% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6158 | 61.58% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.8930 | 89.30% |
| Skin irritation | - | 0.8141 | 81.41% |
| Skin corrosion | - | 0.9515 | 95.15% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5213 | 52.13% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.8478 | 84.78% |
| skin sensitisation | - | 0.8608 | 86.08% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8313 | 83.13% |
| Acute Oral Toxicity (c) | III | 0.6208 | 62.08% |
| Estrogen receptor binding | - | 0.6476 | 64.76% |
| Androgen receptor binding | + | 0.5353 | 53.53% |
| Thyroid receptor binding | - | 0.5591 | 55.91% |
| Glucocorticoid receptor binding | + | 0.5904 | 59.04% |
| Aromatase binding | - | 0.6415 | 64.15% |
| PPAR gamma | + | 0.5177 | 51.77% |
| Honey bee toxicity | - | 0.8488 | 84.88% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7150 | 71.50% |
| Fish aquatic toxicity | - | 0.4431 | 44.31% |
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 | 98.63% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 94.09% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.87% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.57% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.17% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.57% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.34% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.19% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.06% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.94% | 95.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.71% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.66% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.63% | 96.21% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.62% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.10% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.33% | 90.00% |
| PubChem | 56657334 |
| LOTUS | LTS0250498 |
| wikiData | Q104923691 |