6-desmethyl-N-methylfluvirucin A1
| Internal ID | b7c0365f-833a-4f9a-8f34-638bdaa2b735 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (3R,4S,11S)-4-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-11-ethyl-3-methyl-azacyclotetradecan-2-one |
| SMILES (Canonical) | CCC1CCCCCCC(C(C(=O)NCCC1)C)OC2C(C(C(C(O2)C)O)NC)O |
| SMILES (Isomeric) | CC[C@H]1CCCCCC[C@@H]([C@H](C(=O)NCCC1)C)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)NC)O |
| InChI | InChI=1S/C23H44N2O5/c1-5-17-11-8-6-7-9-13-18(15(2)22(28)25-14-10-12-17)30-23-21(27)19(24-4)20(26)16(3)29-23/h15-21,23-24,26-27H,5-14H2,1-4H3,(H,25,28)/t15-,16+,17+,18+,19-,20-,21-,23+/m1/s1 |
| InChI Key | XKCKFIWDRHTTCA-LKRNETLMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H44N2O5 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.32502251 g/mol |
| Topological Polar Surface Area (TPSA) | 100.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| (3R,4S,11S)-11-ethyl-3-methyl-2-oxoazacyclotetradecan-4-yl 3,6-dideoxy-3-(methylamino)-alpha-L-talopyranoside |
| 3-[(3-methylamino-3,6-dideoxy-alpha-L-talopyranosyl)oxy]-2-methyl-10-ethyl-13-tridecanolactam |
| CHEBI:65749 |
| Q27134231 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8766 | 87.66% |
| Caco-2 | - | 0.6991 | 69.91% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6086 | 60.86% |
| OATP2B1 inhibitior | - | 0.7143 | 71.43% |
| OATP1B1 inhibitior | + | 0.9126 | 91.26% |
| OATP1B3 inhibitior | + | 0.9117 | 91.17% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8755 | 87.55% |
| P-glycoprotein inhibitior | - | 0.6698 | 66.98% |
| P-glycoprotein substrate | - | 0.5400 | 54.00% |
| CYP3A4 substrate | + | 0.5892 | 58.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7749 | 77.49% |
| CYP3A4 inhibition | - | 0.9263 | 92.63% |
| CYP2C9 inhibition | - | 0.9323 | 93.23% |
| CYP2C19 inhibition | - | 0.9461 | 94.61% |
| CYP2D6 inhibition | - | 0.8981 | 89.81% |
| CYP1A2 inhibition | - | 0.9327 | 93.27% |
| CYP2C8 inhibition | - | 0.6456 | 64.56% |
| CYP inhibitory promiscuity | - | 0.9435 | 94.35% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6955 | 69.55% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9621 | 96.21% |
| Skin irritation | - | 0.7685 | 76.85% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4170 | 41.70% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5572 | 55.72% |
| skin sensitisation | - | 0.8706 | 87.06% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5606 | 56.06% |
| Acute Oral Toxicity (c) | III | 0.6576 | 65.76% |
| Estrogen receptor binding | + | 0.6028 | 60.28% |
| Androgen receptor binding | - | 0.6243 | 62.43% |
| Thyroid receptor binding | + | 0.6311 | 63.11% |
| Glucocorticoid receptor binding | + | 0.6208 | 62.08% |
| Aromatase binding | + | 0.6052 | 60.52% |
| PPAR gamma | + | 0.5648 | 56.48% |
| Honey bee toxicity | - | 0.8406 | 84.06% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5250 | 52.50% |
| Fish aquatic toxicity | - | 0.8565 | 85.65% |
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 | 97.91% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.52% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.74% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.67% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.20% | 95.93% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.46% | 98.59% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.90% | 97.25% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.81% | 92.88% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.05% | 92.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.19% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.10% | 96.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.08% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.79% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.72% | 96.21% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.30% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.14% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.91% | 93.03% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.72% | 97.36% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.06% | 94.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.83% | 91.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 70697745 |
| LOTUS | LTS0119367 |
| wikiData | Q27134231 |