23-O-Desmycinosyl-tylosin
| Internal ID | b9d31cc7-d1aa-4709-aa5d-eb706d58274a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H63NO13/c1-10-29-26(19-41)15-20(2)11-12-27(42)21(3)16-25(13-14-40)34(22(4)28(43)17-30(44)50-29)52-37-33(45)32(39(8)9)35(23(5)49-37)51-31-18-38(7,47)36(46)24(6)48-31/h11-12,14-15,21-26,28-29,31-37,41,43,45-47H,10,13,16-19H2,1-9H3/b12-11+,20-15+/t21-,22+,23-,24+,25+,26-,28-,29-,31+,32-,33-,34-,35-,36+,37+,38-/m1/s1 |
| InChI Key | ZVOOGERIHVAODX-LXKXJHEOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C38H63NO13 |
| Molecular Weight | 741.90 g/mol |
| Exact Mass | 741.42994106 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.67 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| CHEMBL296337 |
| HY-N11421 |
| CS-0646267 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6355 | 63.55% |
| Caco-2 | - | 0.8649 | 86.49% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.9286 | 92.86% |
| Subcellular localzation | Mitochondria | 0.5706 | 57.06% |
| OATP2B1 inhibitior | - | 0.8637 | 86.37% |
| OATP1B1 inhibitior | + | 0.8978 | 89.78% |
| OATP1B3 inhibitior | + | 0.9036 | 90.36% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7723 | 77.23% |
| P-glycoprotein inhibitior | + | 0.7433 | 74.33% |
| P-glycoprotein substrate | + | 0.7783 | 77.83% |
| CYP3A4 substrate | + | 0.7070 | 70.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8759 | 87.59% |
| CYP3A4 inhibition | - | 0.7026 | 70.26% |
| CYP2C9 inhibition | - | 0.8875 | 88.75% |
| CYP2C19 inhibition | - | 0.8837 | 88.37% |
| CYP2D6 inhibition | - | 0.9148 | 91.48% |
| CYP1A2 inhibition | - | 0.8931 | 89.31% |
| CYP2C8 inhibition | + | 0.6213 | 62.13% |
| CYP inhibitory promiscuity | - | 0.9580 | 95.80% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5077 | 50.77% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9207 | 92.07% |
| Skin irritation | - | 0.7585 | 75.85% |
| Skin corrosion | - | 0.9310 | 93.10% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3744 | 37.44% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.7145 | 71.45% |
| skin sensitisation | - | 0.8609 | 86.09% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6305 | 63.05% |
| Acute Oral Toxicity (c) | III | 0.7781 | 77.81% |
| Estrogen receptor binding | + | 0.6658 | 66.58% |
| Androgen receptor binding | + | 0.6638 | 66.38% |
| Thyroid receptor binding | - | 0.4877 | 48.77% |
| Glucocorticoid receptor binding | + | 0.7329 | 73.29% |
| Aromatase binding | - | 0.4855 | 48.55% |
| PPAR gamma | + | 0.7527 | 75.27% |
| Honey bee toxicity | - | 0.6393 | 63.93% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9207 | 92.07% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.82% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.09% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.76% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.59% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.95% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.20% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.13% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.11% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.62% | 100.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.58% | 97.36% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.76% | 97.79% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.38% | 90.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.67% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.97% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.94% | 82.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.58% | 100.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.43% | 83.00% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 81.25% | 95.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.23% | 90.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.83% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.65% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13002842 |
| LOTUS | LTS0188911 |
| wikiData | Q105384488 |