(5S)-5-hydroxyhexacos-1-en-3-one
| Internal ID | dc0cfe2b-c7f7-4479-b9e6-950154814770 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (5S)-5-hydroxyhexacos-1-en-3-one |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCCCCCC(CC(=O)C=C)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCCCCC[C@@H](CC(=O)C=C)O |
| InChI | InChI=1S/C26H50O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)24-25(27)4-2/h4,26,28H,2-3,5-24H2,1H3/t26-/m0/s1 |
| InChI Key | XSXNKVWUGDIIIL-SANMLTNESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H50O2 |
| Molecular Weight | 394.70 g/mol |
| Exact Mass | 394.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 10.90 |
| Atomic LogP (AlogP) | 8.31 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | - | 0.6710 | 67.10% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4024 | 40.24% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.9402 | 94.02% |
| OATP1B3 inhibitior | + | 0.8048 | 80.48% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7156 | 71.56% |
| P-glycoprotein inhibitior | - | 0.7511 | 75.11% |
| P-glycoprotein substrate | - | 0.8680 | 86.80% |
| CYP3A4 substrate | - | 0.5823 | 58.23% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.8043 | 80.43% |
| CYP3A4 inhibition | - | 0.8750 | 87.50% |
| CYP2C9 inhibition | - | 0.8901 | 89.01% |
| CYP2C19 inhibition | - | 0.8665 | 86.65% |
| CYP2D6 inhibition | - | 0.9158 | 91.58% |
| CYP1A2 inhibition | + | 0.7856 | 78.56% |
| CYP2C8 inhibition | - | 0.9412 | 94.12% |
| CYP inhibitory promiscuity | - | 0.8540 | 85.40% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6500 | 65.00% |
| Carcinogenicity (trinary) | Non-required | 0.6813 | 68.13% |
| Eye corrosion | + | 0.7695 | 76.95% |
| Eye irritation | + | 0.6527 | 65.27% |
| Skin irritation | + | 0.7699 | 76.99% |
| Skin corrosion | - | 0.6180 | 61.80% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6920 | 69.20% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5660 | 56.60% |
| skin sensitisation | + | 0.7589 | 75.89% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.8585 | 85.85% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6227 | 62.27% |
| Acute Oral Toxicity (c) | III | 0.3630 | 36.30% |
| Estrogen receptor binding | + | 0.5797 | 57.97% |
| Androgen receptor binding | - | 0.6119 | 61.19% |
| Thyroid receptor binding | + | 0.5336 | 53.36% |
| Glucocorticoid receptor binding | + | 0.5577 | 55.77% |
| Aromatase binding | - | 0.7111 | 71.11% |
| PPAR gamma | + | 0.7021 | 70.21% |
| Honey bee toxicity | - | 0.9737 | 97.37% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6071 | 60.71% |
| Fish aquatic toxicity | + | 0.9406 | 94.06% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.00% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.95% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.82% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.23% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.50% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.74% | 92.86% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.42% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.95% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.62% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.33% | 92.08% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.26% | 91.81% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.52% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.45% | 100.00% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 85.00% | 97.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.26% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.47% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.26% | 89.34% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.64% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.88% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.50% | 91.19% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.02% | 87.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162843320 |
| LOTUS | LTS0017349 |
| wikiData | Q105341340 |