alpha-GLUCOSAMINE, D-
| Internal ID | 8bfdd267-d1a3-41cb-849a-07e34691153a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | (2S,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol |
| SMILES (Canonical) | C(C1C(C(C(C(O1)O)N)O)O)O |
| SMILES (Isomeric) | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)O |
| InChI | InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6+/m1/s1 |
| InChI Key | MSWZFWKMSRAUBD-UKFBFLRUSA-N |
| Popularity | 66 references in papers |
| Molecular Formula | C6H13NO5 |
| Molecular Weight | 179.17 g/mol |
| Exact Mass | 179.07937252 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | -2.80 |
| Atomic LogP (AlogP) | -3.25 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| alpha-Glucosamine |
| Glucosamine alpha-form |
| alpha-Glucosamine, D- |
| UNII-S3BL0640UV |
| S3BL0640UV |
| Glucosamine alpha-form [MI] |
| 2-amino-2-deoxy-alpha-D-glucopyranose |
| alpha-D-Glucopyranose, 2-amino-2-deoxy- |
| CHEBI:44678 |
| Glucopyranose, 2-amino-2-deoxy-, alpha-D- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9624 | 96.24% |
| Caco-2 | - | 0.9844 | 98.44% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Lysosomes | 0.4507 | 45.07% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.9324 | 93.24% |
| OATP1B3 inhibitior | + | 0.9351 | 93.51% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9812 | 98.12% |
| P-glycoprotein inhibitior | - | 0.9759 | 97.59% |
| P-glycoprotein substrate | - | 0.9848 | 98.48% |
| CYP3A4 substrate | - | 0.6964 | 69.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7893 | 78.93% |
| CYP3A4 inhibition | - | 0.9777 | 97.77% |
| CYP2C9 inhibition | - | 0.9347 | 93.47% |
| CYP2C19 inhibition | - | 0.9115 | 91.15% |
| CYP2D6 inhibition | - | 0.9494 | 94.94% |
| CYP1A2 inhibition | - | 0.9503 | 95.03% |
| CYP2C8 inhibition | - | 0.9720 | 97.20% |
| CYP inhibitory promiscuity | - | 0.9769 | 97.69% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7014 | 70.14% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9868 | 98.68% |
| Skin irritation | - | 0.8406 | 84.06% |
| Skin corrosion | - | 0.9407 | 94.07% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6715 | 67.15% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.7394 | 73.94% |
| skin sensitisation | - | 0.8746 | 87.46% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4602 | 46.02% |
| Acute Oral Toxicity (c) | IV | 0.5467 | 54.67% |
| Estrogen receptor binding | - | 0.9054 | 90.54% |
| Androgen receptor binding | - | 0.8513 | 85.13% |
| Thyroid receptor binding | - | 0.6553 | 65.53% |
| Glucocorticoid receptor binding | - | 0.7988 | 79.88% |
| Aromatase binding | - | 0.8216 | 82.16% |
| PPAR gamma | - | 0.8443 | 84.43% |
| Honey bee toxicity | - | 0.8634 | 86.34% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | - | 0.9795 | 97.95% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.17% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.79% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.73% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.53% | 97.09% |
| CHEMBL3589 | P55263 | Adenosine kinase | 85.58% | 98.05% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.35% | 83.82% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.43% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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