CID 139589249
| Internal ID | 6df7e3e9-5e62-4829-b244-7b8227ce503e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines |
| IUPAC Name | N-[(2S,3R,4R,5S,6S)-2-[(2R,3S,4R,5S,6R)-6-[[(3aR,4R,5R,6R,6aS)-4-hydroxy-6-(hydroxymethyl)-2-methylimino-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-5-yl]oxy]-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]acetamide |
| SMILES (Canonical) | CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)NC(=O)C)OC3C(C4C(C3O)NC(=NC)O4)CO)CO)COC)O)O |
| SMILES (Isomeric) | CC(=O)N[C@@H]1[C@H]([C@@H]([C@@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)NC(=O)C)O[C@@H]3[C@@H]([C@H]4[C@@H]([C@H]3O)NC(=NC)O4)CO)CO)COC)O)O |
| InChI | InChI=1S/C25H42N4O14/c1-8(32)27-14-17(35)16(34)12(7-38-4)40-23(14)42-22-11(6-31)39-24(15(19(22)37)28-9(2)33)41-21-10(5-30)20-13(18(21)36)29-25(26-3)43-20/h10-24,30-31,34-37H,5-7H2,1-4H3,(H,26,29)(H,27,32)(H,28,33)/t10-,11-,12+,13-,14-,15+,16-,17-,18-,19-,20+,21-,22-,23+,24+/m1/s1 |
| InChI Key | MJUOPNSEEIKMFW-RSKALTJZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H42N4O14 |
| Molecular Weight | 622.60 g/mol |
| Exact Mass | 622.26975203 g/mol |
| Topological Polar Surface Area (TPSA) | 259.00 Ų |
| XlogP | -5.60 |
| Atomic LogP (AlogP) | -5.74 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7623 | 76.23% |
| Caco-2 | - | 0.8711 | 87.11% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.3639 | 36.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7487 | 74.87% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4616 | 46.16% |
| P-glycoprotein inhibitior | + | 0.5919 | 59.19% |
| P-glycoprotein substrate | - | 0.5255 | 52.55% |
| CYP3A4 substrate | + | 0.6390 | 63.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8680 | 86.80% |
| CYP3A4 inhibition | - | 0.8136 | 81.36% |
| CYP2C9 inhibition | - | 0.8631 | 86.31% |
| CYP2C19 inhibition | - | 0.8673 | 86.73% |
| CYP2D6 inhibition | - | 0.9062 | 90.62% |
| CYP1A2 inhibition | - | 0.8493 | 84.93% |
| CYP2C8 inhibition | - | 0.6275 | 62.75% |
| CYP inhibitory promiscuity | - | 0.9059 | 90.59% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6229 | 62.29% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9276 | 92.76% |
| Skin irritation | - | 0.7852 | 78.52% |
| Skin corrosion | - | 0.9350 | 93.50% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7203 | 72.03% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5853 | 58.53% |
| skin sensitisation | - | 0.8137 | 81.37% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5265 | 52.65% |
| Acute Oral Toxicity (c) | III | 0.5837 | 58.37% |
| Estrogen receptor binding | + | 0.6773 | 67.73% |
| Androgen receptor binding | - | 0.5081 | 50.81% |
| Thyroid receptor binding | - | 0.5563 | 55.63% |
| Glucocorticoid receptor binding | + | 0.6006 | 60.06% |
| Aromatase binding | + | 0.6162 | 61.62% |
| PPAR gamma | + | 0.6379 | 63.79% |
| Honey bee toxicity | - | 0.6411 | 64.11% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.8334 | 83.34% |
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 | 96.63% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.32% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.67% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.50% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.57% | 85.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.20% | 94.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.19% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.77% | 99.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.45% | 96.61% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 84.02% | 97.78% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.67% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.42% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139589249 |
| LOTUS | LTS0254321 |
| wikiData | Q105165670 |