(2R)-7-methoxy-2-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one
| Internal ID | 876a436c-c45e-408a-9a8c-a4f1e023ae1b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2R)-7-methoxy-2-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19NO9/c1-22-6-2-3-7-8(4-6)23-15(13(21)16-7)25-14-12(20)11(19)10(18)9(5-17)24-14/h2-4,9-12,14-15,17-20H,5H2,1H3,(H,16,21)/t9-,10+,11-,12+,14+,15+/m0/s1 |
| InChI Key | PMBZSEOAOIYRMW-NMAMFNKQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H19NO9 |
| Molecular Weight | 357.31 g/mol |
| Exact Mass | 357.10598118 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -1.83 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2R)-7-methoxy-2-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/2e9286a0-863a-11ee-b905-8bee21147ebd.jpg "2D Structure of (2R)-7-methoxy-2-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6021 | 60.21% |
| Caco-2 | - | 0.8559 | 85.59% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Nucleus | 0.4081 | 40.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9099 | 90.99% |
| OATP1B3 inhibitior | + | 0.9554 | 95.54% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7525 | 75.25% |
| P-glycoprotein inhibitior | - | 0.8846 | 88.46% |
| P-glycoprotein substrate | - | 0.8723 | 87.23% |
| CYP3A4 substrate | + | 0.5932 | 59.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8346 | 83.46% |
| CYP3A4 inhibition | - | 0.9184 | 91.84% |
| CYP2C9 inhibition | - | 0.8049 | 80.49% |
| CYP2C19 inhibition | - | 0.8140 | 81.40% |
| CYP2D6 inhibition | - | 0.9184 | 91.84% |
| CYP1A2 inhibition | - | 0.7303 | 73.03% |
| CYP2C8 inhibition | - | 0.7337 | 73.37% |
| CYP inhibitory promiscuity | - | 0.7783 | 77.83% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7061 | 70.61% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9454 | 94.54% |
| Skin irritation | - | 0.8234 | 82.34% |
| Skin corrosion | - | 0.9582 | 95.82% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5398 | 53.98% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.8103 | 81.03% |
| skin sensitisation | - | 0.8802 | 88.02% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6394 | 63.94% |
| Acute Oral Toxicity (c) | III | 0.7211 | 72.11% |
| Estrogen receptor binding | + | 0.6621 | 66.21% |
| Androgen receptor binding | + | 0.5959 | 59.59% |
| Thyroid receptor binding | + | 0.5256 | 52.56% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5129 | 51.29% |
| PPAR gamma | + | 0.5303 | 53.03% |
| Honey bee toxicity | - | 0.8467 | 84.67% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.8357 | 83.57% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.62% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.15% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.90% | 86.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.44% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.91% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.83% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.14% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.04% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.11% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.62% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.24% | 96.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.98% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.54% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.45% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.56% | 92.62% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.02% | 97.36% |
| PubChem | 162990658 |
| LOTUS | LTS0062995 |
| wikiData | Q105211385 |