N-methylfluvirucin A1
| Internal ID | e1a53d94-3847-4802-a22a-62de3612be47 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (3R,4S,7R,11S)-4-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-11-ethyl-3,7-dimethyl-azacyclotetradecan-2-one |
| SMILES (Canonical) | CCC1CCCC(CCC(C(C(=O)NCCC1)C)OC2C(C(C(C(O2)C)O)NC)O)C |
| SMILES (Isomeric) | CC[C@H]1CCC[C@H](CC[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)C |
| InChI | InChI=1S/C24H46N2O5/c1-6-18-10-7-9-15(2)12-13-19(16(3)23(29)26-14-8-11-18)31-24-22(28)20(25-5)21(27)17(4)30-24/h15-22,24-25,27-28H,6-14H2,1-5H3,(H,26,29)/t15-,16-,17+,18+,19+,20-,21-,22-,24+/m1/s1 |
| InChI Key | WZHRZOAOWSWFFT-JBKILYGRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H46N2O5 |
| Molecular Weight | 442.60 g/mol |
| Exact Mass | 442.34067257 g/mol |
| Topological Polar Surface Area (TPSA) | 100.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.59 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| CHEBI:65750 |
| (3R,4S,7R,11S)-11-ethyl-3,7-dimethyl-2-oxoazacyclotetradecan-4-yl 3,6-dideoxy-3-(methylamino)-alpha-L-talopyranoside |
| RefChem:163825 |
| (3R,4S,7R,11S)-4-((2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-(methylamino)oxan-2-yl)oxy-11-ethyl-3,7-dimethyl-azacyclotetradecan-2-one |
| 3-[(3-methylamino-3,6-dideoxy-alpha-L-talopyranosyl) oxy]-2,6-dimethyl-10-ethyl-13-tridecanolactam |
| Q27134232 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8412 | 84.12% |
| Caco-2 | - | 0.6599 | 65.99% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5677 | 56.77% |
| OATP2B1 inhibitior | - | 0.7134 | 71.34% |
| OATP1B1 inhibitior | + | 0.8959 | 89.59% |
| OATP1B3 inhibitior | + | 0.9036 | 90.36% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8645 | 86.45% |
| P-glycoprotein inhibitior | - | 0.6514 | 65.14% |
| P-glycoprotein substrate | + | 0.5067 | 50.67% |
| CYP3A4 substrate | + | 0.6086 | 60.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7749 | 77.49% |
| CYP3A4 inhibition | - | 0.8845 | 88.45% |
| CYP2C9 inhibition | - | 0.9213 | 92.13% |
| CYP2C19 inhibition | - | 0.9358 | 93.58% |
| CYP2D6 inhibition | - | 0.8971 | 89.71% |
| CYP1A2 inhibition | - | 0.9398 | 93.98% |
| CYP2C8 inhibition | - | 0.6788 | 67.88% |
| CYP inhibitory promiscuity | - | 0.9413 | 94.13% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6883 | 68.83% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9483 | 94.83% |
| Skin irritation | - | 0.7650 | 76.50% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4483 | 44.83% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5396 | 53.96% |
| skin sensitisation | - | 0.8669 | 86.69% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6364 | 63.64% |
| Acute Oral Toxicity (c) | III | 0.6744 | 67.44% |
| Estrogen receptor binding | + | 0.6118 | 61.18% |
| Androgen receptor binding | - | 0.6400 | 64.00% |
| Thyroid receptor binding | + | 0.6111 | 61.11% |
| Glucocorticoid receptor binding | + | 0.6305 | 63.05% |
| Aromatase binding | + | 0.6387 | 63.87% |
| PPAR gamma | + | 0.5508 | 55.08% |
| Honey bee toxicity | - | 0.7876 | 78.76% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5350 | 53.50% |
| Fish aquatic toxicity | - | 0.7378 | 73.78% |
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 | 97.66% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.98% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.22% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.12% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.12% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.76% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.22% | 98.59% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.89% | 92.88% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.24% | 96.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.43% | 93.04% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.81% | 96.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.69% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.59% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.95% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.70% | 94.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.04% | 93.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.94% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 70697746 |
| LOTUS | LTS0108725 |
| wikiData | Q27134232 |