1-(1-Hydroxyundecylperoxy)undecan-1-ol
| Internal ID | 6c959bab-e337-4d2f-854c-ab066ef83d8d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 1-(1-hydroxyundecylperoxy)undecan-1-ol |
| SMILES (Canonical) | CCCCCCCCCCC(O)OOC(CCCCCCCCCC)O |
| SMILES (Isomeric) | CCCCCCCCCCC(O)OOC(CCCCCCCCCC)O |
| InChI | InChI=1S/C22H46O4/c1-3-5-7-9-11-13-15-17-19-21(23)25-26-22(24)20-18-16-14-12-10-8-6-4-2/h21-24H,3-20H2,1-2H3 |
| InChI Key | VEYILLKIIREXIX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H46O4 |
| Molecular Weight | 374.60 g/mol |
| Exact Mass | 374.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 9.20 |
| Atomic LogP (AlogP) | 6.63 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9197 | 91.97% |
| Caco-2 | - | 0.5938 | 59.38% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6347 | 63.47% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | + | 0.9594 | 95.94% |
| OATP1B3 inhibitior | + | 0.9246 | 92.46% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8796 | 87.96% |
| P-glycoprotein inhibitior | - | 0.7313 | 73.13% |
| P-glycoprotein substrate | - | 0.8997 | 89.97% |
| CYP3A4 substrate | - | 0.6392 | 63.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7499 | 74.99% |
| CYP3A4 inhibition | - | 0.9377 | 93.77% |
| CYP2C9 inhibition | - | 0.8710 | 87.10% |
| CYP2C19 inhibition | - | 0.8911 | 89.11% |
| CYP2D6 inhibition | - | 0.9318 | 93.18% |
| CYP1A2 inhibition | - | 0.7387 | 73.87% |
| CYP2C8 inhibition | - | 0.9566 | 95.66% |
| CYP inhibitory promiscuity | - | 0.9378 | 93.78% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6715 | 67.15% |
| Carcinogenicity (trinary) | Non-required | 0.7310 | 73.10% |
| Eye corrosion | + | 0.5000 | 50.00% |
| Eye irritation | + | 0.6476 | 64.76% |
| Skin irritation | - | 0.8313 | 83.13% |
| Skin corrosion | - | 0.9378 | 93.78% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7688 | 76.88% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5260 | 52.60% |
| skin sensitisation | + | 0.5453 | 54.53% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.7802 | 78.02% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.4822 | 48.22% |
| Acute Oral Toxicity (c) | III | 0.5053 | 50.53% |
| Estrogen receptor binding | - | 0.6849 | 68.49% |
| Androgen receptor binding | - | 0.6883 | 68.83% |
| Thyroid receptor binding | + | 0.5200 | 52.00% |
| Glucocorticoid receptor binding | - | 0.7390 | 73.90% |
| Aromatase binding | - | 0.6606 | 66.06% |
| PPAR gamma | + | 0.5462 | 54.62% |
| Honey bee toxicity | - | 0.9832 | 98.32% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.5880 | 58.80% |
| Fish aquatic toxicity | + | 0.9504 | 95.04% |
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 | 95.05% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.00% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.47% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.40% | 92.86% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.70% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.85% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.85% | 92.08% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.17% | 91.81% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.31% | 87.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.91% | 93.31% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 86.52% | 90.24% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.48% | 85.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.34% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.01% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.16% | 93.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.70% | 95.17% |
| CHEMBL240 | Q12809 | HERG | 80.56% | 89.76% |
| CHEMBL4333 | P21453 | Sphingosine 1-phosphate receptor Edg-1 | 80.26% | 96.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 12397168 |
| LOTUS | LTS0051390 |
| wikiData | Q105284916 |