Cytosaminomycin C
| Internal ID | 0e8a6e41-7c8c-427b-8588-c350c0cde06a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | N-[1-[(2R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbut-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H36N4O8/c1-11(2)9-16(29)24-15-7-8-27(23(32)25-15)17-10-14(28)21(13(4)33-17)35-22-20(31)19(30)18(26(5)6)12(3)34-22/h7-9,12-14,17-22,28,30-31H,10H2,1-6H3,(H,24,25,29,32)/t12-,13-,14-,17-,18-,19+,20-,21-,22-/m1/s1 |
| InChI Key | QIFBWQHIMSOVGC-NJGLGVPISA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C23H36N4O8 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.25331412 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | -0.40 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| 157878-04-1 |
| N-[1-[(2R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbut-2-enamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9007 | 90.07% |
| Caco-2 | - | 0.8035 | 80.35% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5029 | 50.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9119 | 91.19% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9567 | 95.67% |
| BSEP inhibitior | + | 0.7388 | 73.88% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.5156 | 51.56% |
| CYP3A4 substrate | + | 0.6768 | 67.68% |
| CYP2C9 substrate | - | 0.7989 | 79.89% |
| CYP2D6 substrate | - | 0.8378 | 83.78% |
| CYP3A4 inhibition | - | 0.9004 | 90.04% |
| CYP2C9 inhibition | - | 0.7189 | 71.89% |
| CYP2C19 inhibition | - | 0.6983 | 69.83% |
| CYP2D6 inhibition | - | 0.9005 | 90.05% |
| CYP1A2 inhibition | - | 0.8084 | 80.84% |
| CYP2C8 inhibition | - | 0.6224 | 62.24% |
| CYP inhibitory promiscuity | - | 0.9446 | 94.46% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.5522 | 55.22% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9468 | 94.68% |
| Skin irritation | - | 0.7852 | 78.52% |
| Skin corrosion | - | 0.9340 | 93.40% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6682 | 66.82% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6997 | 69.97% |
| skin sensitisation | - | 0.8664 | 86.64% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5833 | 58.33% |
| Acute Oral Toxicity (c) | III | 0.6779 | 67.79% |
| Estrogen receptor binding | + | 0.7880 | 78.80% |
| Androgen receptor binding | + | 0.7886 | 78.86% |
| Thyroid receptor binding | + | 0.6463 | 64.63% |
| Glucocorticoid receptor binding | + | 0.6490 | 64.90% |
| Aromatase binding | + | 0.7125 | 71.25% |
| PPAR gamma | + | 0.7318 | 73.18% |
| Honey bee toxicity | - | 0.7609 | 76.09% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7041 | 70.41% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.86% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.69% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.73% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.51% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.39% | 94.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.02% | 93.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.79% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.57% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.20% | 90.71% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.79% | 95.64% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.36% | 81.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.37% | 99.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.34% | 94.42% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 84.86% | 98.99% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 84.34% | 91.83% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.19% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.12% | 95.89% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.17% | 87.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.64% | 96.90% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.23% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 190896 |
| LOTUS | LTS0218299 |
| wikiData | Q77281221 |