HexN(?1-7)Hept1Me
| Internal ID | b8309f2a-0159-4054-9099-29ba43a8788b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | 2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxyethyl]-6-methoxyoxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H27NO11/c1-23-14-11(22)9(20)10(21)12(26-14)4(17)3-24-13-6(15)8(19)7(18)5(2-16)25-13/h4-14,16-22H,2-3,15H2,1H3 |
| InChI Key | HJAFVSGVEKWYCB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H27NO11 |
| Molecular Weight | 385.36 g/mol |
| Exact Mass | 385.15841068 g/mol |
| Topological Polar Surface Area (TPSA) | 205.00 Ų |
| XlogP | -4.50 |
| Atomic LogP (AlogP) | -5.42 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9870 | 98.70% |
| Caco-2 | - | 0.8654 | 86.54% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.6102 | 61.02% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.9387 | 93.87% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9631 | 96.31% |
| P-glycoprotein inhibitior | - | 0.8999 | 89.99% |
| P-glycoprotein substrate | - | 0.8536 | 85.36% |
| CYP3A4 substrate | + | 0.5294 | 52.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7909 | 79.09% |
| CYP3A4 inhibition | - | 0.9788 | 97.88% |
| CYP2C9 inhibition | - | 0.9317 | 93.17% |
| CYP2C19 inhibition | - | 0.9074 | 90.74% |
| CYP2D6 inhibition | - | 0.9114 | 91.14% |
| CYP1A2 inhibition | - | 0.9380 | 93.80% |
| CYP2C8 inhibition | - | 0.7876 | 78.76% |
| CYP inhibitory promiscuity | - | 0.9327 | 93.27% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6320 | 63.20% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9700 | 97.00% |
| Skin irritation | - | 0.8418 | 84.18% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.6924 | 69.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4554 | 45.54% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.6519 | 65.19% |
| skin sensitisation | - | 0.9061 | 90.61% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7576 | 75.76% |
| Acute Oral Toxicity (c) | IV | 0.4950 | 49.50% |
| Estrogen receptor binding | - | 0.7117 | 71.17% |
| Androgen receptor binding | - | 0.7777 | 77.77% |
| Thyroid receptor binding | + | 0.6069 | 60.69% |
| Glucocorticoid receptor binding | - | 0.6313 | 63.13% |
| Aromatase binding | - | 0.5283 | 52.83% |
| PPAR gamma | - | 0.4906 | 49.06% |
| Honey bee toxicity | - | 0.6890 | 68.90% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | - | 0.9863 | 98.63% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.54% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.97% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.01% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.70% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.13% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.77% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.30% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.34% | 94.45% |
| CHEMBL3589 | P55263 | Adenosine kinase | 83.92% | 98.05% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.35% | 97.29% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.22% | 95.58% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.09% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.93% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.93% | 96.47% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.45% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14133500 |
| LOTUS | LTS0251693 |
| wikiData | Q105029127 |