Elancoban; Monelan; Monensic acid; Monensin A; Rumensin 90; Rumensin CRC
| Internal ID | 5233e158-8b1f-4c9b-ab54-ed2be261fcde |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids |
| IUPAC Name | (2S,3R,4S)-4-[(2S,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-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/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35?,36-/m0/s1 |
| InChI Key | GAOZTHIDHYLHMS-ZHWDXKHISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H62O11 |
| Molecular Weight | 670.90 g/mol |
| Exact Mass | 670.42921279 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.27 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| BSPBio_001277 |
| CHEMBL504249 |
| Elancoban; Monelan; Monensic acid; Monensin A; Rumensin 90; Rumensin CRC |
| AKOS025311432 |
| NCGC00163469-03 |
| NCGC00163469-10 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8519 | 85.19% |
| Caco-2 | - | 0.8632 | 86.32% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7806 | 78.06% |
| OATP2B1 inhibitior | - | 0.8644 | 86.44% |
| OATP1B1 inhibitior | + | 0.9245 | 92.45% |
| OATP1B3 inhibitior | + | 0.9127 | 91.27% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5683 | 56.83% |
| P-glycoprotein inhibitior | + | 0.9511 | 95.11% |
| P-glycoprotein substrate | + | 0.9344 | 93.44% |
| CYP3A4 substrate | + | 0.7144 | 71.44% |
| CYP2C9 substrate | - | 0.5951 | 59.51% |
| CYP2D6 substrate | - | 0.8752 | 87.52% |
| CYP3A4 inhibition | - | 0.7288 | 72.88% |
| CYP2C9 inhibition | - | 0.8615 | 86.15% |
| CYP2C19 inhibition | - | 0.9009 | 90.09% |
| CYP2D6 inhibition | - | 0.9511 | 95.11% |
| CYP1A2 inhibition | - | 0.9065 | 90.65% |
| CYP2C8 inhibition | + | 0.6386 | 63.86% |
| CYP inhibitory promiscuity | - | 0.9479 | 94.79% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6406 | 64.06% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9131 | 91.31% |
| Skin irritation | - | 0.6455 | 64.55% |
| Skin corrosion | - | 0.9477 | 94.77% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4018 | 40.18% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5051 | 50.51% |
| skin sensitisation | - | 0.9281 | 92.81% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7105 | 71.05% |
| Acute Oral Toxicity (c) | II | 0.7684 | 76.84% |
| Estrogen receptor binding | + | 0.6046 | 60.46% |
| Androgen receptor binding | + | 0.6924 | 69.24% |
| Thyroid receptor binding | - | 0.6102 | 61.02% |
| Glucocorticoid receptor binding | + | 0.6937 | 69.37% |
| Aromatase binding | + | 0.6886 | 68.86% |
| PPAR gamma | + | 0.6832 | 68.32% |
| Honey bee toxicity | - | 0.7568 | 75.68% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8610 | 86.10% |
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 | 99.60% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.17% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.57% | 85.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.59% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.52% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.00% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.76% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.31% | 97.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.27% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.12% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.08% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.73% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.66% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.95% | 96.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.54% | 89.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.47% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.21% | 85.30% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.14% | 94.08% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.09% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.21% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.30% | 96.77% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.93% | 89.50% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 84.56% | 92.32% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.07% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.83% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.34% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.00% | 99.23% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.41% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.46% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.05% | 92.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.82% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.66% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.44% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.02% | 93.67% |
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 | 12912923 |
| LOTUS | LTS0150884 |
| wikiData | Q105005543 |