3-Propionyl-4""-isovaleryltylosin
| Internal ID | 9f5c94b8-383c-4d37-a5fa-c742aa08de25 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | [6-[4-(dimethylamino)-6-[[(4R,5S,6S,7R,9R,11Z,13Z,16S)-16-ethyl-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-4-propanoyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H89NO19/c1-16-38-36(27-66-53-50(65-15)49(64-14)45(61)32(8)68-53)23-29(5)18-19-37(57)30(6)24-35(20-21-56)47(31(7)39(25-42(60)70-38)71-40(58)17-2)74-52-46(62)44(55(12)13)48(33(9)69-52)73-43-26-54(11,63)51(34(10)67-43)72-41(59)22-28(3)4/h18-19,21,23,28,30-36,38-39,43-53,61-63H,16-17,20,22,24-27H2,1-15H3/b19-18-,29-23-/t30-,31+,32?,33?,34?,35+,36?,38+,39-,43?,44?,45?,46?,47-,48?,49?,50?,51?,52?,53?,54?/m1/s1 |
| InChI Key | KBVKHCXQICFJTD-FCRXBHPWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C54H89NO19 |
| Molecular Weight | 1056.30 g/mol |
| Exact Mass | 1055.60287961 g/mol |
| Topological Polar Surface Area (TPSA) | 251.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.39 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8236 | 82.36% |
| Caco-2 | - | 0.8628 | 86.28% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.6077 | 60.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8693 | 86.93% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9916 | 99.16% |
| P-glycoprotein inhibitior | + | 0.7536 | 75.36% |
| P-glycoprotein substrate | + | 0.8542 | 85.42% |
| CYP3A4 substrate | + | 0.7222 | 72.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8840 | 88.40% |
| CYP3A4 inhibition | - | 0.8144 | 81.44% |
| CYP2C9 inhibition | - | 0.9185 | 91.85% |
| CYP2C19 inhibition | - | 0.8735 | 87.35% |
| CYP2D6 inhibition | - | 0.9097 | 90.97% |
| CYP1A2 inhibition | - | 0.8889 | 88.89% |
| CYP2C8 inhibition | + | 0.7705 | 77.05% |
| CYP inhibitory promiscuity | - | 0.9402 | 94.02% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4963 | 49.63% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9033 | 90.33% |
| Skin irritation | - | 0.7597 | 75.97% |
| Skin corrosion | - | 0.9319 | 93.19% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8001 | 80.01% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6699 | 66.99% |
| skin sensitisation | - | 0.8366 | 83.66% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8092 | 80.92% |
| Acute Oral Toxicity (c) | III | 0.7325 | 73.25% |
| Estrogen receptor binding | + | 0.7322 | 73.22% |
| Androgen receptor binding | + | 0.6953 | 69.53% |
| Thyroid receptor binding | + | 0.6375 | 63.75% |
| Glucocorticoid receptor binding | + | 0.7937 | 79.37% |
| Aromatase binding | - | 0.5096 | 50.96% |
| PPAR gamma | + | 0.8230 | 82.30% |
| Honey bee toxicity | - | 0.5819 | 58.19% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9290 | 92.90% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.77% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.01% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.98% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.80% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.04% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.71% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.65% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.40% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.38% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.61% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.24% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.93% | 91.19% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.30% | 85.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.20% | 97.25% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 86.09% | 98.57% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.50% | 96.47% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.32% | 92.62% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.28% | 97.36% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.52% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.21% | 96.90% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.89% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.23% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.17% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.28% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.94% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.67% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.36% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.33% | 97.28% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.32% | 83.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.22% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139584077 |
| LOTUS | LTS0054300 |
| wikiData | Q105138547 |