Antibiotic A 11725 I
| Internal ID | 27098ed7-2f6f-4974-a721-187a1d3ec65d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (2R,3R,6E,8S,9S,10S,12R,14E)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H61NO12/c1-11-27-24(18-45-37-35(44-10)34(43-9)30(41)23(6)47-37)33-28(49-33)14-13-26(39)20(3)16-21(4)32(19(2)12-15-29(40)48-27)50-36-31(42)25(38(7)8)17-22(5)46-36/h12-15,19-25,27-28,30-37,41-42H,11,16-18H2,1-10H3/b14-13+,15-12+/t19-,20+,21-,22+,23+,24+,25-,27+,28?,30+,31+,32+,33?,34+,35+,36-,37+/m0/s1 |
| InChI Key | QABCJBNUVVMWAL-HXRJSAKRSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C37H61NO12 |
| Molecular Weight | 711.90 g/mol |
| Exact Mass | 711.41937638 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| 73665-15-3 |
| Mycinomycin I |
| Antibiotic AR 5-1 |
| (2R,3R,6E,8S,9S,10S,12R,14E)-9-(((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3-ethyl-2-((((2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)-8,10,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione |
| A 11725 I |
| (2R,3R,6E,8S,9S,10S,12R,14E)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,10,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7763 | 77.63% |
| Caco-2 | - | 0.8437 | 84.37% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5006 | 50.06% |
| OATP2B1 inhibitior | - | 0.8637 | 86.37% |
| OATP1B1 inhibitior | + | 0.8480 | 84.80% |
| OATP1B3 inhibitior | + | 0.8370 | 83.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9057 | 90.57% |
| P-glycoprotein inhibitior | + | 0.7476 | 74.76% |
| P-glycoprotein substrate | + | 0.7044 | 70.44% |
| CYP3A4 substrate | + | 0.6955 | 69.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.5941 | 59.41% |
| CYP2C9 inhibition | - | 0.8822 | 88.22% |
| CYP2C19 inhibition | - | 0.8539 | 85.39% |
| CYP2D6 inhibition | - | 0.9000 | 90.00% |
| CYP1A2 inhibition | - | 0.8868 | 88.68% |
| CYP2C8 inhibition | + | 0.4686 | 46.86% |
| CYP inhibitory promiscuity | - | 0.9508 | 95.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5105 | 51.05% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9254 | 92.54% |
| Skin irritation | - | 0.7846 | 78.46% |
| Skin corrosion | - | 0.9325 | 93.25% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4195 | 41.95% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8671 | 86.71% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.9563 | 95.63% |
| Acute Oral Toxicity (c) | III | 0.3726 | 37.26% |
| Estrogen receptor binding | + | 0.6961 | 69.61% |
| Androgen receptor binding | + | 0.5263 | 52.63% |
| Thyroid receptor binding | - | 0.5855 | 58.55% |
| Glucocorticoid receptor binding | + | 0.6844 | 68.44% |
| Aromatase binding | + | 0.5230 | 52.30% |
| PPAR gamma | + | 0.6547 | 65.47% |
| Honey bee toxicity | - | 0.6210 | 62.10% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8691 | 86.91% |
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 | 98.50% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.43% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.83% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.91% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.17% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.70% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.12% | 97.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.51% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.09% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.29% | 92.94% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.81% | 87.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.62% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.30% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.13% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.69% | 95.93% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.68% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6447308 |
| LOTUS | LTS0055578 |
| wikiData | Q105217312 |