(2S)-4,7-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one
| Internal ID | b74885b8-3a94-4c59-9f20-cfda7b147b8c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2S)-4,7-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H21NO10/c1-23-7-3-4-8-9(5-7)25-16(14(22)17(8)24-2)27-15-13(21)12(20)11(19)10(6-18)26-15/h3-5,10-13,15-16,18-21H,6H2,1-2H3/t10-,11-,12+,13-,15+,16+/m1/s1 |
| InChI Key | UOASSFRPBORTCT-YAWIJTDMSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C16H21NO10 |
| Molecular Weight | 387.34 g/mol |
| Exact Mass | 387.11654587 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -1.88 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2S)-4,7-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/d6bc1d20-859f-11ee-86ba-9f30fbba01d5.jpg "2D Structure of (2S)-4,7-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5990 | 59.90% |
| Caco-2 | - | 0.7562 | 75.62% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.3752 | 37.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8813 | 88.13% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6616 | 66.16% |
| P-glycoprotein inhibitior | - | 0.8205 | 82.05% |
| P-glycoprotein substrate | - | 0.8915 | 89.15% |
| CYP3A4 substrate | + | 0.5748 | 57.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8318 | 83.18% |
| CYP3A4 inhibition | - | 0.8464 | 84.64% |
| CYP2C9 inhibition | - | 0.7376 | 73.76% |
| CYP2C19 inhibition | - | 0.6873 | 68.73% |
| CYP2D6 inhibition | - | 0.8443 | 84.43% |
| CYP1A2 inhibition | - | 0.6610 | 66.10% |
| CYP2C8 inhibition | - | 0.8178 | 81.78% |
| CYP inhibitory promiscuity | - | 0.7726 | 77.26% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6107 | 61.07% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9157 | 91.57% |
| Skin irritation | - | 0.7960 | 79.60% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4537 | 45.37% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6373 | 63.73% |
| skin sensitisation | - | 0.8638 | 86.38% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7057 | 70.57% |
| Acute Oral Toxicity (c) | III | 0.6508 | 65.08% |
| Estrogen receptor binding | + | 0.7181 | 71.81% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5164 | 51.64% |
| Glucocorticoid receptor binding | + | 0.5866 | 58.66% |
| Aromatase binding | - | 0.5146 | 51.46% |
| PPAR gamma | - | 0.5339 | 53.39% |
| Honey bee toxicity | - | 0.8643 | 86.43% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.5900 | 59.00% |
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 |
|---|---|---|---|---|
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 97.44% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.38% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.70% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.03% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.23% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.20% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.70% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.30% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.16% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.56% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.46% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.60% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.21% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.41% | 97.36% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.28% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.95% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.91% | 97.09% |
| PubChem | 51136424 |
| LOTUS | LTS0221192 |
| wikiData | Q105276247 |