Elaiomycin F
| Internal ID | 35eb0da0-8a9b-47d8-9407-e2d0f73c8721 |
| Taxonomy | Organic 1,3-dipolar compounds > Allyl-type 1,3-dipolar organic compounds > Azoxy compounds |
| IUPAC Name | [(2S,3S)-3-hydroxy-1-methoxybutan-2-yl]imino-octyl-oxidoazanium |
| SMILES (Canonical) | CCCCCCCC[N+](=NC(COC)C(C)O)[O-] |
| SMILES (Isomeric) | CCCCCCCC[N+](=N[C@@H](COC)[C@H](C)O)[O-] |
| InChI | InChI=1S/C13H28N2O3/c1-4-5-6-7-8-9-10-15(17)14-13(11-18-3)12(2)16/h12-13,16H,4-11H2,1-3H3/t12-,13-/m0/s1 |
| InChI Key | WGHHPQYWXONJQE-STQMWFEESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H28N2O3 |
| Molecular Weight | 260.37 g/mol |
| Exact Mass | 260.20999276 g/mol |
| Topological Polar Surface Area (TPSA) | 70.60 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| CHEMBL2152471 |
| CHEBI:188524 |
| (2S,3S)-4-Methoxy-3-[(Z)-octyl-ONN-azoxy]-2-butanol |
| [(2S,3S)-3-hydroxy-1-methoxybutan-2-yl]imino-octyl-oxidoazanium |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8748 | 87.48% |
| Caco-2 | + | 0.6012 | 60.12% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5126 | 51.26% |
| OATP2B1 inhibitior | - | 0.8485 | 84.85% |
| OATP1B1 inhibitior | + | 0.9054 | 90.54% |
| OATP1B3 inhibitior | + | 0.9375 | 93.75% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8807 | 88.07% |
| P-glycoprotein inhibitior | - | 0.9040 | 90.40% |
| P-glycoprotein substrate | - | 0.8483 | 84.83% |
| CYP3A4 substrate | - | 0.5203 | 52.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8156 | 81.56% |
| CYP3A4 inhibition | - | 0.9325 | 93.25% |
| CYP2C9 inhibition | - | 0.8078 | 80.78% |
| CYP2C19 inhibition | - | 0.7669 | 76.69% |
| CYP2D6 inhibition | - | 0.8052 | 80.52% |
| CYP1A2 inhibition | - | 0.7848 | 78.48% |
| CYP2C8 inhibition | - | 0.7922 | 79.22% |
| CYP inhibitory promiscuity | - | 0.9734 | 97.34% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.5500 | 55.00% |
| Carcinogenicity (trinary) | Danger | 0.6712 | 67.12% |
| Eye corrosion | - | 0.9500 | 95.00% |
| Eye irritation | - | 0.9038 | 90.38% |
| Skin irritation | - | 0.7747 | 77.47% |
| Skin corrosion | - | 0.9228 | 92.28% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4880 | 48.80% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.8188 | 81.88% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5987 | 59.87% |
| Acute Oral Toxicity (c) | III | 0.6992 | 69.92% |
| Estrogen receptor binding | + | 0.6906 | 69.06% |
| Androgen receptor binding | - | 0.6525 | 65.25% |
| Thyroid receptor binding | + | 0.7566 | 75.66% |
| Glucocorticoid receptor binding | - | 0.5421 | 54.21% |
| Aromatase binding | - | 0.5059 | 50.59% |
| PPAR gamma | - | 0.6527 | 65.27% |
| Honey bee toxicity | - | 0.9266 | 92.66% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5034 | 50.34% |
| Fish aquatic toxicity | - | 0.7254 | 72.54% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.44% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.08% | 98.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 96.89% | 87.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.55% | 97.29% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.77% | 92.88% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.04% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.44% | 85.94% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 90.44% | 91.81% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.82% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.71% | 92.08% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.57% | 93.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.95% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.22% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.36% | 93.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.20% | 89.63% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 81.75% | 92.12% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 81.31% | 90.24% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.22% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.26% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.04% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71458436 |
| LOTUS | LTS0090244 |
| wikiData | Q77505212 |