Emefuran C1
| Internal ID | 0d5a0698-fbb6-4ec4-a184-3e6bd68e314f |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans |
| IUPAC Name | [(3S)-1-[(1S)-4-hydroxy-7-(3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]-2-oxooctan-3-yl] acetate |
| SMILES (Canonical) | CCCCCC(C(=O)CC1C2=C(C=CC(=C2CO1)O)CC=C(C)C)OC(=O)C |
| SMILES (Isomeric) | CCCCC[C@@H](C(=O)C[C@H]1C2=C(C=CC(=C2CO1)O)CC=C(C)C)OC(=O)C |
| InChI | InChI=1S/C23H32O5/c1-5-6-7-8-21(28-16(4)24)20(26)13-22-23-17(10-9-15(2)3)11-12-19(25)18(23)14-27-22/h9,11-12,21-22,25H,5-8,10,13-14H2,1-4H3/t21-,22-/m0/s1 |
| InChI Key | QYILIAIVQHLJQC-VXKWHMMOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O5 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| ((3S)-1-((1S)-4-hydroxy-7-(3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl)-2-oxooctan-3-yl) acetate |
| (3S)-1-((1S)-4-Hydroxy-7-(3-methylbut-2-en-1-yl)-1,3-dihydro-2-benzofuran-1-yl)-2-oxooctan-3-yl acetic acid |
| (3S)-1-[(1S)-4-Hydroxy-7-(3-methylbut-2-en-1-yl)-1,3-dihydro-2-benzofuran-1-yl]-2-oxooctan-3-yl acetic acid |
| [(3S)-1-[(1S)-4-hydroxy-7-(3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]-2-oxooctan-3-yl] acetate |
| RefChem:136612 |
| CHEBI:225398 |
| [(3S)-1-[(1S)-4-hydroxy-7-(3-methylbut-2-enyl)-1,3-dihydro-2-benzouran-1-yl]-2-oxooctan-3-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.4887 | 48.87% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.8466 | 84.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9089 | 90.89% |
| OATP1B3 inhibitior | + | 0.8646 | 86.46% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7377 | 73.77% |
| P-glycoprotein inhibitior | + | 0.7577 | 75.77% |
| P-glycoprotein substrate | + | 0.5475 | 54.75% |
| CYP3A4 substrate | + | 0.6215 | 62.15% |
| CYP2C9 substrate | - | 0.5906 | 59.06% |
| CYP2D6 substrate | - | 0.8030 | 80.30% |
| CYP3A4 inhibition | + | 0.6494 | 64.94% |
| CYP2C9 inhibition | + | 0.6284 | 62.84% |
| CYP2C19 inhibition | + | 0.7033 | 70.33% |
| CYP2D6 inhibition | - | 0.8395 | 83.95% |
| CYP1A2 inhibition | + | 0.8491 | 84.91% |
| CYP2C8 inhibition | + | 0.4508 | 45.08% |
| CYP inhibitory promiscuity | - | 0.5723 | 57.23% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6367 | 63.67% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.8829 | 88.29% |
| Skin irritation | - | 0.8137 | 81.37% |
| Skin corrosion | - | 0.9593 | 95.93% |
| Ames mutagenesis | - | 0.5618 | 56.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6502 | 65.02% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5676 | 56.76% |
| skin sensitisation | - | 0.7816 | 78.16% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6941 | 69.41% |
| Acute Oral Toxicity (c) | III | 0.4879 | 48.79% |
| Estrogen receptor binding | + | 0.7748 | 77.48% |
| Androgen receptor binding | + | 0.6863 | 68.63% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6470 | 64.70% |
| Aromatase binding | - | 0.5660 | 56.60% |
| PPAR gamma | + | 0.7751 | 77.51% |
| Honey bee toxicity | - | 0.8463 | 84.63% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6429 | 64.29% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.99% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.70% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.20% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.50% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.74% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.40% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.49% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.96% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.82% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.19% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.19% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.63% | 91.49% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.53% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.35% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.18% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.10% | 92.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.01% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.00% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.95% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.03% | 91.19% |
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 | 139589363 |
| LOTUS | LTS0168152 |
| wikiData | Q105230169 |