N-acetyl-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactosamine
| Internal ID | f4d86607-f1cd-4072-9fbc-3b39c762c256 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Amino sugars > Acylaminosugars |
| IUPAC Name | (2R,3R,4S)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid |
| SMILES (Canonical) | CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C=C(O2)C(=O)O)O)O |
| SMILES (Isomeric) | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O |
| InChI | InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1 |
| InChI Key | DLGJWSVWTWEWBJ-ZTVLJYEESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H21NO11 |
| Molecular Weight | 379.32 g/mol |
| Exact Mass | 379.11146049 g/mol |
| Topological Polar Surface Area (TPSA) | 195.00 Ų |
| XlogP | -3.30 |
| Atomic LogP (AlogP) | -4.01 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| 4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine |
| 2-acetamido-2-deoxy-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid |
| CHEBI:16655 |
| (2R,3R,4S)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid |
| C01310 |
| Q27102016 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9481 | 94.81% |
| Caco-2 | - | 0.9352 | 93.52% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6373 | 63.73% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | - | 0.3709 | 37.09% |
| OATP1B3 inhibitior | + | 0.9495 | 94.95% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9667 | 96.67% |
| P-glycoprotein inhibitior | - | 0.8631 | 86.31% |
| P-glycoprotein substrate | - | 0.7782 | 77.82% |
| CYP3A4 substrate | + | 0.5384 | 53.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8787 | 87.87% |
| CYP3A4 inhibition | - | 0.9680 | 96.80% |
| CYP2C9 inhibition | - | 0.8939 | 89.39% |
| CYP2C19 inhibition | - | 0.8792 | 87.92% |
| CYP2D6 inhibition | - | 0.9481 | 94.81% |
| CYP1A2 inhibition | - | 0.9391 | 93.91% |
| CYP2C8 inhibition | - | 0.8425 | 84.25% |
| CYP inhibitory promiscuity | - | 0.8605 | 86.05% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6563 | 65.63% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9704 | 97.04% |
| Skin irritation | - | 0.8200 | 82.00% |
| Skin corrosion | - | 0.9551 | 95.51% |
| Ames mutagenesis | - | 0.7123 | 71.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5925 | 59.25% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6261 | 62.61% |
| skin sensitisation | - | 0.8809 | 88.09% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7737 | 77.37% |
| Acute Oral Toxicity (c) | III | 0.4795 | 47.95% |
| Estrogen receptor binding | - | 0.5724 | 57.24% |
| Androgen receptor binding | - | 0.6774 | 67.74% |
| Thyroid receptor binding | - | 0.6052 | 60.52% |
| Glucocorticoid receptor binding | - | 0.7032 | 70.32% |
| Aromatase binding | - | 0.6154 | 61.54% |
| PPAR gamma | - | 0.6294 | 62.94% |
| Honey bee toxicity | - | 0.8107 | 81.07% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.7081 | 70.81% |
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 | 95.16% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.12% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 92.00% | 81.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.34% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.16% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.88% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.46% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5460142 |
| LOTUS | LTS0152679 |
| wikiData | Q27102016 |