CID 5288879
| Internal ID | 9e0ed201-3cbe-4f15-8685-7a98374814c2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines |
| IUPAC Name | N-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[[(3aR,4R,5R,6S,6aS)-4-hydroxy-6-(hydroxymethyl)-2-(methylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-yl]oxy]-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H40N4O14/c1-7(32)26-13-16(35)15(34)10(5-30)38-22(13)41-21-11(6-31)39-23(14(18(21)37)27-8(2)33)40-20-9(4-29)19-12(17(20)36)28-24(25-3)42-19/h9-23,29-31,34-37H,4-6H2,1-3H3,(H,25,28)(H,26,32)(H,27,33)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19-,20+,21+,22-,23-/m0/s1 |
| InChI Key | NYHHTEVXEUTBMH-AJPXZRRQSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H40N4O14 |
| Molecular Weight | 608.60 g/mol |
| Exact Mass | 608.25410196 g/mol |
| Topological Polar Surface Area (TPSA) | 270.00 Ų |
| XlogP | -5.90 |
| Atomic LogP (AlogP) | -6.39 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8524 | 85.24% |
| Caco-2 | - | 0.8838 | 88.38% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4369 | 43.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7421 | 74.21% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7790 | 77.90% |
| P-glycoprotein inhibitior | - | 0.4625 | 46.25% |
| P-glycoprotein substrate | - | 0.7029 | 70.29% |
| CYP3A4 substrate | + | 0.6140 | 61.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8661 | 86.61% |
| CYP3A4 inhibition | - | 0.7400 | 74.00% |
| CYP2C9 inhibition | - | 0.8772 | 87.72% |
| CYP2C19 inhibition | - | 0.8786 | 87.86% |
| CYP2D6 inhibition | - | 0.9074 | 90.74% |
| CYP1A2 inhibition | - | 0.8522 | 85.22% |
| CYP2C8 inhibition | - | 0.7137 | 71.37% |
| CYP inhibitory promiscuity | - | 0.8735 | 87.35% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6332 | 63.32% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9344 | 93.44% |
| Skin irritation | - | 0.7920 | 79.20% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.6170 | 61.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7147 | 71.47% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8054 | 80.54% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4539 | 45.39% |
| Acute Oral Toxicity (c) | III | 0.5782 | 57.82% |
| Estrogen receptor binding | + | 0.6527 | 65.27% |
| Androgen receptor binding | + | 0.5380 | 53.80% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.4840 | 48.40% |
| Aromatase binding | + | 0.6007 | 60.07% |
| PPAR gamma | + | 0.5882 | 58.82% |
| Honey bee toxicity | - | 0.6848 | 68.48% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.8834 | 88.34% |
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 | 92.95% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.69% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.83% | 99.17% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.92% | 81.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.15% | 91.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 88.01% | 87.67% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.28% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.15% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.61% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.17% | 85.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.56% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.13% | 94.45% |
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 | 5288879 |
| LOTUS | LTS0180936 |
| wikiData | Q77564756 |