3-Acetyl-4""-isovaleryltylosin
| Internal ID | 99897881-acd4-45cb-8a3f-266c8887117e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | [6-[6-[[(4R,5S,6S,7R,9R,11Z,13Z,16S)-4-acetyloxy-16-ethyl-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H87NO19/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)31(7)67-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(30(6)39(69-34(10)56)24-41(59)70-38)73-51-45(61)43(54(12)13)47(32(8)68-51)72-42-25-53(11,62)50(33(9)66-42)71-40(58)21-27(2)3/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3/b18-17-,28-22-/t29-,30+,31?,32?,33?,35+,36?,38+,39-,42?,43?,44?,45?,46-,47?,48?,49?,50?,51?,52?,53?/m1/s1 |
| InChI Key | KCJJINQANFZSAM-LKKYCORKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C53H87NO19 |
| Molecular Weight | 1042.30 g/mol |
| Exact Mass | 1041.58722955 g/mol |
| Topological Polar Surface Area (TPSA) | 251.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.00 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 17 |
| [6-[6-[[(4R,5S,6S,7R,9R,11Z,13Z,16S)-4-acetyloxy-16-ethyl-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate |
| (6-(6-(((4R,5S,6S,7R,9R,11Z,13Z,16S)-4-acetyloxy-16-ethyl-15-((5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl)oxy)-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy-4-hydroxy-2,4-dimethyloxan-3-yl) 3-methylbutanoate |
| 6-((6-(((4R,5S,6S,7R,9R,11Z,13Z,16S)-4-(acetyloxy)-16-ethyl-15-(((5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy)methyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl)oxy)-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy)-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoic acid |
| 6-[(6-{[(4R,5S,6S,7R,9R,11Z,13Z,16S)-4-(acetyloxy)-16-ethyl-15-{[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy]methyl}-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoic acid |
| RefChem:92800 |
| CHEBI:201186 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8236 | 82.36% |
| Caco-2 | - | 0.8624 | 86.24% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.6077 | 60.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8687 | 86.87% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9876 | 98.76% |
| P-glycoprotein inhibitior | + | 0.7543 | 75.43% |
| P-glycoprotein substrate | + | 0.8539 | 85.39% |
| CYP3A4 substrate | + | 0.7180 | 71.80% |
| 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 | + | 0.7695 | 76.95% |
| CYP inhibitory promiscuity | - | 0.9402 | 94.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4963 | 49.63% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9032 | 90.32% |
| Skin irritation | - | 0.7597 | 75.97% |
| Skin corrosion | - | 0.9319 | 93.19% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7917 | 79.17% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| 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 | - | 0.8083 | 80.83% |
| Acute Oral Toxicity (c) | III | 0.7325 | 73.25% |
| Estrogen receptor binding | + | 0.7261 | 72.61% |
| Androgen receptor binding | + | 0.6953 | 69.53% |
| Thyroid receptor binding | + | 0.6163 | 61.63% |
| Glucocorticoid receptor binding | + | 0.7814 | 78.14% |
| Aromatase binding | - | 0.5100 | 51.00% |
| PPAR gamma | + | 0.8191 | 81.91% |
| Honey bee toxicity | - | 0.5812 | 58.12% |
| 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 | 98.70% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.52% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.13% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.84% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.56% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.63% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.55% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.87% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.95% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.57% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.81% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.55% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.35% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.18% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.95% | 99.17% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 85.52% | 98.57% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.30% | 92.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.03% | 90.08% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.00% | 97.36% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.76% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.65% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.53% | 97.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.62% | 97.28% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.38% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.70% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.38% | 96.90% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.30% | 96.47% |
| CHEMBL5028 | O14672 | ADAM10 | 80.80% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.62% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.18% | 94.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.11% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584256 |
| LOTUS | LTS0006598 |
| wikiData | Q105138776 |