Elaiomycin D
| Internal ID | df72b74b-38c4-43e5-8d60-f9017de4295b |
| 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-oxido-[(E)-7-oxooct-1-enyl]azanium |
| SMILES (Canonical) | CC(C(COC)N=[N+](C=CCCCCC(=O)C)[O-])O |
| SMILES (Isomeric) | C[C@@H]([C@H](COC)N=[N+](/C=C/CCCCC(=O)C)[O-])O |
| InChI | InChI=1S/C13H24N2O4/c1-11(16)8-6-4-5-7-9-15(18)14-13(10-19-3)12(2)17/h7,9,12-13,17H,4-6,8,10H2,1-3H3/b9-7+,15-14?/t12-,13-/m0/s1 |
| InChI Key | BRLWDWOZGPKZAD-VEQBXFASSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H24N2O4 |
| Molecular Weight | 272.34 g/mol |
| Exact Mass | 272.17360725 g/mol |
| Topological Polar Surface Area (TPSA) | 87.60 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 2.01 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| CHEMBL2152469 |
| CHEBI:189249 |
| [(2S,3S)-3-hydroxy-1-methoxybutan-2-yl]imino-oxido-[(E)-7-oxooct-1-enyl]azanium |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8223 | 82.23% |
| Caco-2 | - | 0.5489 | 54.89% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6295 | 62.95% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.8634 | 86.34% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6220 | 62.20% |
| P-glycoprotein inhibitior | - | 0.9021 | 90.21% |
| P-glycoprotein substrate | - | 0.8264 | 82.64% |
| CYP3A4 substrate | + | 0.5452 | 54.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8502 | 85.02% |
| CYP3A4 inhibition | - | 0.5465 | 54.65% |
| CYP2C9 inhibition | - | 0.7571 | 75.71% |
| CYP2C19 inhibition | - | 0.7236 | 72.36% |
| CYP2D6 inhibition | - | 0.8723 | 87.23% |
| CYP1A2 inhibition | - | 0.7596 | 75.96% |
| CYP2C8 inhibition | - | 0.8628 | 86.28% |
| CYP inhibitory promiscuity | - | 0.9570 | 95.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5000 | 50.00% |
| Carcinogenicity (trinary) | Danger | 0.5807 | 58.07% |
| Eye corrosion | - | 0.9657 | 96.57% |
| Eye irritation | - | 0.9797 | 97.97% |
| Skin irritation | - | 0.7646 | 76.46% |
| Skin corrosion | - | 0.9320 | 93.20% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6555 | 65.55% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8215 | 82.15% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6641 | 66.41% |
| Acute Oral Toxicity (c) | III | 0.6485 | 64.85% |
| Estrogen receptor binding | - | 0.6332 | 63.32% |
| Androgen receptor binding | - | 0.7423 | 74.23% |
| Thyroid receptor binding | + | 0.6326 | 63.26% |
| Glucocorticoid receptor binding | + | 0.5826 | 58.26% |
| Aromatase binding | - | 0.5493 | 54.93% |
| PPAR gamma | - | 0.6397 | 63.97% |
| Honey bee toxicity | - | 0.8203 | 82.03% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.11% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.02% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.61% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.59% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.58% | 96.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.54% | 97.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.45% | 94.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.59% | 95.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.32% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.13% | 97.21% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.11% | 87.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.24% | 89.34% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.14% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.81% | 96.47% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.66% | 92.88% |
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 | 71453066 |
| LOTUS | LTS0042953 |
| wikiData | Q77568903 |