S-11-A
| Internal ID | 2b439c92-cc3b-4cf3-8a6e-85540f55e0c3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides |
| IUPAC Name | 5-amino-6-[6-amino-2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxycyclohexyl]oxy-2-(aminomethyl)oxane-3,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H33N3O11/c18-2-6-10(24)12(26)8(20)16(28-6)30-14-4(19)1-5(22)9(23)15(14)31-17-13(27)11(25)7(3-21)29-17/h4-17,21-27H,1-3,18-20H2 |
| InChI Key | PPSXCTHLNCODRT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H33N3O11 |
| Molecular Weight | 455.50 g/mol |
| Exact Mass | 455.21150888 g/mol |
| Topological Polar Surface Area (TPSA) | 257.00 Ų |
| XlogP | -6.10 |
| Atomic LogP (AlogP) | -6.62 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9618 | 96.18% |
| Caco-2 | - | 0.8957 | 89.57% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.9714 | 97.14% |
| Subcellular localzation | Lysosomes | 0.5035 | 50.35% |
| OATP2B1 inhibitior | - | 0.8630 | 86.30% |
| OATP1B1 inhibitior | + | 0.9471 | 94.71% |
| OATP1B3 inhibitior | + | 0.9483 | 94.83% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9509 | 95.09% |
| P-glycoprotein inhibitior | - | 0.9015 | 90.15% |
| P-glycoprotein substrate | - | 0.8940 | 89.40% |
| CYP3A4 substrate | + | 0.5398 | 53.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7688 | 76.88% |
| CYP3A4 inhibition | - | 0.9717 | 97.17% |
| CYP2C9 inhibition | - | 0.9162 | 91.62% |
| CYP2C19 inhibition | - | 0.9058 | 90.58% |
| CYP2D6 inhibition | - | 0.9003 | 90.03% |
| CYP1A2 inhibition | - | 0.9235 | 92.35% |
| CYP2C8 inhibition | - | 0.7664 | 76.64% |
| CYP inhibitory promiscuity | - | 0.8784 | 87.84% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6568 | 65.68% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9513 | 95.13% |
| Skin irritation | - | 0.7974 | 79.74% |
| Skin corrosion | - | 0.9185 | 91.85% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7467 | 74.67% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6324 | 63.24% |
| skin sensitisation | - | 0.9401 | 94.01% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6910 | 69.10% |
| Acute Oral Toxicity (c) | IV | 0.5678 | 56.78% |
| Estrogen receptor binding | - | 0.5925 | 59.25% |
| Androgen receptor binding | - | 0.6846 | 68.46% |
| Thyroid receptor binding | + | 0.6184 | 61.84% |
| Glucocorticoid receptor binding | - | 0.6118 | 61.18% |
| Aromatase binding | + | 0.5603 | 56.03% |
| PPAR gamma | + | 0.5444 | 54.44% |
| Honey bee toxicity | - | 0.6993 | 69.93% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.9716 | 97.16% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.50% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.29% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.79% | 95.58% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.48% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.33% | 96.09% |
| CHEMBL3589 | P55263 | Adenosine kinase | 87.84% | 98.05% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.64% | 96.21% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 82.90% | 82.86% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.22% | 96.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.15% | 95.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.53% | 86.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.09% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12783296 |
| LOTUS | LTS0065219 |
| wikiData | Q104195191 |