Monensin, 26-deoxy-(9CI)
| Internal ID | db56a4cf-949a-4067-94fe-c3eb4c099126 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids |
| IUPAC Name | 4-[2-[5-ethyl-5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H62O10/c1-11-35(31-20(3)17-26(42-31)28-19(2)16-21(4)34(9,40)44-28)13-12-27(43-35)33(8)14-15-36(46-33)18-25(37)22(5)30(45-36)23(6)29(41-10)24(7)32(38)39/h19-31,37,40H,11-18H2,1-10H3,(H,38,39) |
| InChI Key | GORGDRGXUKJXOM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H62O10 |
| Molecular Weight | 654.90 g/mol |
| Exact Mass | 654.43429817 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.30 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| DTXSID30924205 |
| 4-{2-[2-Ethyl-5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3'-methyl[2,2'-bioxolan]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}-3-methoxy-2-methylpentanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9462 | 94.62% |
| Caco-2 | - | 0.8502 | 85.02% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7454 | 74.54% |
| OATP2B1 inhibitior | - | 0.8636 | 86.36% |
| OATP1B1 inhibitior | + | 0.9127 | 91.27% |
| OATP1B3 inhibitior | - | 0.3033 | 30.33% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4613 | 46.13% |
| P-glycoprotein inhibitior | + | 0.9018 | 90.18% |
| P-glycoprotein substrate | + | 0.9009 | 90.09% |
| CYP3A4 substrate | + | 0.7141 | 71.41% |
| CYP2C9 substrate | - | 0.5947 | 59.47% |
| CYP2D6 substrate | - | 0.8743 | 87.43% |
| CYP3A4 inhibition | - | 0.7590 | 75.90% |
| CYP2C9 inhibition | - | 0.8370 | 83.70% |
| CYP2C19 inhibition | - | 0.8613 | 86.13% |
| CYP2D6 inhibition | - | 0.9470 | 94.70% |
| CYP1A2 inhibition | - | 0.9176 | 91.76% |
| CYP2C8 inhibition | + | 0.6293 | 62.93% |
| CYP inhibitory promiscuity | - | 0.9120 | 91.20% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6063 | 60.63% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9132 | 91.32% |
| Skin irritation | - | 0.5915 | 59.15% |
| Skin corrosion | - | 0.9233 | 92.33% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6535 | 65.35% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5026 | 50.26% |
| skin sensitisation | - | 0.9098 | 90.98% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7225 | 72.25% |
| Acute Oral Toxicity (c) | II | 0.4778 | 47.78% |
| Estrogen receptor binding | + | 0.6222 | 62.22% |
| Androgen receptor binding | + | 0.7018 | 70.18% |
| Thyroid receptor binding | - | 0.5797 | 57.97% |
| Glucocorticoid receptor binding | + | 0.6980 | 69.80% |
| Aromatase binding | + | 0.7050 | 70.50% |
| PPAR gamma | + | 0.6594 | 65.94% |
| Honey bee toxicity | - | 0.7528 | 75.28% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9184 | 91.84% |
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 | 99.70% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.09% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.84% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.96% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.79% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.06% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.77% | 85.30% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.63% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.68% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.36% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.21% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.57% | 86.33% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.55% | 89.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.98% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.48% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.06% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.06% | 95.50% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.66% | 85.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.45% | 95.93% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.12% | 94.08% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.94% | 89.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.23% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.34% | 99.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.97% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.80% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.73% | 96.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.28% | 96.77% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.24% | 96.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.46% | 96.43% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.27% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 164134 |
| LOTUS | LTS0009615 |
| wikiData | Q82898345 |