Fluvirucin B0
| Internal ID | 7e5e63c1-5c10-414d-b9f1-6bf6a5c852fa |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (3R,10R,11R)-10-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3,11-diethyl-azacyclotetradecan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H44N2O5/c1-4-16-12-10-14-25-22(28)17(5-2)11-8-6-7-9-13-18(16)30-23-21(27)19(24)20(26)15(3)29-23/h15-21,23,26-27H,4-14,24H2,1-3H3,(H,25,28)/t15?,16-,17-,18-,19?,20?,21?,23?/m1/s1 |
| InChI Key | UMIXLFVCEQZYQG-DOVHPJHJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H44N2O5 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.32502251 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.47 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| (3R,10R,11R)-10-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3,11-diethyl-azacyclotetradecan-2-one |
| RefChem:141083 |
| SCHEMBL29885507 |
| CHEBI:219108 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8388 | 83.88% |
| Caco-2 | - | 0.7264 | 72.64% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.5291 | 52.91% |
| OATP2B1 inhibitior | - | 0.5717 | 57.17% |
| OATP1B1 inhibitior | + | 0.9211 | 92.11% |
| OATP1B3 inhibitior | + | 0.9169 | 91.69% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8880 | 88.80% |
| P-glycoprotein inhibitior | - | 0.7428 | 74.28% |
| P-glycoprotein substrate | - | 0.5323 | 53.23% |
| CYP3A4 substrate | + | 0.5823 | 58.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8028 | 80.28% |
| CYP3A4 inhibition | - | 0.9418 | 94.18% |
| CYP2C9 inhibition | - | 0.9472 | 94.72% |
| CYP2C19 inhibition | - | 0.9322 | 93.22% |
| CYP2D6 inhibition | - | 0.9150 | 91.50% |
| CYP1A2 inhibition | - | 0.9285 | 92.85% |
| CYP2C8 inhibition | - | 0.7137 | 71.37% |
| CYP inhibitory promiscuity | - | 0.9513 | 95.13% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6683 | 66.83% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9766 | 97.66% |
| Skin irritation | - | 0.7691 | 76.91% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4169 | 41.69% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6219 | 62.19% |
| skin sensitisation | - | 0.8641 | 86.41% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5227 | 52.27% |
| Acute Oral Toxicity (c) | III | 0.6661 | 66.61% |
| Estrogen receptor binding | + | 0.5908 | 59.08% |
| Androgen receptor binding | - | 0.5668 | 56.68% |
| Thyroid receptor binding | + | 0.5290 | 52.90% |
| Glucocorticoid receptor binding | + | 0.6396 | 63.96% |
| Aromatase binding | + | 0.5748 | 57.48% |
| PPAR gamma | - | 0.6117 | 61.17% |
| Honey bee toxicity | - | 0.8778 | 87.78% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5750 | 57.50% |
| Fish aquatic toxicity | - | 0.8216 | 82.16% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.31% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.71% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.45% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.08% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.47% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.12% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.08% | 92.94% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.02% | 96.21% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.46% | 98.59% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.38% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.55% | 95.89% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 85.55% | 99.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.89% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.71% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.90% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.26% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587490 |
| LOTUS | LTS0188747 |
| wikiData | Q77567373 |