Cytosaminomycin E
| Internal ID | 3cc16400-d2b1-46d2-823b-bdeea113a479 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | N-[1-[(2R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-4-methylpentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H40N4O7/c1-13(2)7-9-18(29)25-17-11-12-28(24(32)26-17)19-10-8-16(14(3)33-19)35-23-22(31)21(30)20(27(5)6)15(4)34-23/h11-16,19-23,30-31H,7-10H2,1-6H3,(H,25,26,29,32)/t14-,15-,16+,19-,20-,21+,22-,23-/m1/s1 |
| InChI Key | ZMHNYZKOTDKPQH-YNKMXBCVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H40N4O7 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.28969963 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.10 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| CHEMBL4573176 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8870 | 88.70% |
| Caco-2 | - | 0.7835 | 78.35% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4478 | 44.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8942 | 89.42% |
| OATP1B3 inhibitior | + | 0.9296 | 92.96% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.6000 | 60.00% |
| P-glycoprotein inhibitior | - | 0.4326 | 43.26% |
| P-glycoprotein substrate | + | 0.5736 | 57.36% |
| CYP3A4 substrate | + | 0.6930 | 69.30% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.8296 | 82.96% |
| CYP3A4 inhibition | - | 0.7527 | 75.27% |
| CYP2C9 inhibition | - | 0.7308 | 73.08% |
| CYP2C19 inhibition | - | 0.7675 | 76.75% |
| CYP2D6 inhibition | - | 0.8938 | 89.38% |
| CYP1A2 inhibition | - | 0.8127 | 81.27% |
| CYP2C8 inhibition | - | 0.6642 | 66.42% |
| CYP inhibitory promiscuity | - | 0.9221 | 92.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.6256 | 62.56% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9522 | 95.22% |
| Skin irritation | - | 0.7897 | 78.97% |
| Skin corrosion | - | 0.9332 | 93.32% |
| Ames mutagenesis | - | 0.6407 | 64.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6960 | 69.60% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6778 | 67.78% |
| skin sensitisation | - | 0.8754 | 87.54% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5600 | 56.00% |
| Acute Oral Toxicity (c) | III | 0.7247 | 72.47% |
| Estrogen receptor binding | + | 0.6369 | 63.69% |
| Androgen receptor binding | + | 0.6949 | 69.49% |
| Thyroid receptor binding | - | 0.4940 | 49.40% |
| Glucocorticoid receptor binding | + | 0.5995 | 59.95% |
| Aromatase binding | + | 0.6163 | 61.63% |
| PPAR gamma | + | 0.6224 | 62.24% |
| Honey bee toxicity | - | 0.8316 | 83.16% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.6536 | 65.36% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.57% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.96% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.96% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 96.40% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 95.66% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.07% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.74% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.44% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.33% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.47% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.05% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.25% | 96.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.83% | 85.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.24% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.73% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.26% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.07% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145721206 |
| LOTUS | LTS0235462 |
| wikiData | Q105379466 |