5-Hydroxy-4-tetradecylicosan-3-one
| Internal ID | 697e39fe-ed52-40b1-8a8c-da87ba916835 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | 5-hydroxy-4-tetradecylicosan-3-one |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)CC)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)CC)O |
| InChI | InChI=1S/C34H68O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-34(36)32(33(35)6-3)30-28-26-24-22-20-18-16-14-12-10-8-5-2/h32,34,36H,4-31H2,1-3H3 |
| InChI Key | NXIJYEYHRRHGRC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H68O2 |
| Molecular Weight | 508.90 g/mol |
| Exact Mass | 508.52193141 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 14.90 |
| Atomic LogP (AlogP) | 11.52 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 30 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | - | 0.6681 | 66.81% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.5942 | 59.42% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.9404 | 94.04% |
| OATP1B3 inhibitior | + | 0.8965 | 89.65% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6594 | 65.94% |
| P-glycoprotein inhibitior | - | 0.5289 | 52.89% |
| P-glycoprotein substrate | - | 0.8930 | 89.30% |
| CYP3A4 substrate | - | 0.5948 | 59.48% |
| CYP2C9 substrate | - | 0.8197 | 81.97% |
| CYP2D6 substrate | - | 0.7523 | 75.23% |
| CYP3A4 inhibition | - | 0.9105 | 91.05% |
| CYP2C9 inhibition | - | 0.8375 | 83.75% |
| CYP2C19 inhibition | - | 0.8718 | 87.18% |
| CYP2D6 inhibition | - | 0.9106 | 91.06% |
| CYP1A2 inhibition | + | 0.6707 | 67.07% |
| CYP2C8 inhibition | - | 0.9441 | 94.41% |
| CYP inhibitory promiscuity | - | 0.8895 | 88.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6500 | 65.00% |
| Carcinogenicity (trinary) | Non-required | 0.6957 | 69.57% |
| Eye corrosion | + | 0.7830 | 78.30% |
| Eye irritation | + | 0.6648 | 66.48% |
| Skin irritation | - | 0.5850 | 58.50% |
| Skin corrosion | - | 0.8274 | 82.74% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7136 | 71.36% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5200 | 52.00% |
| skin sensitisation | + | 0.7452 | 74.52% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.8448 | 84.48% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6940 | 69.40% |
| Acute Oral Toxicity (c) | III | 0.7383 | 73.83% |
| Estrogen receptor binding | + | 0.5553 | 55.53% |
| Androgen receptor binding | - | 0.5657 | 56.57% |
| Thyroid receptor binding | - | 0.5340 | 53.40% |
| Glucocorticoid receptor binding | - | 0.5540 | 55.40% |
| Aromatase binding | - | 0.5478 | 54.78% |
| PPAR gamma | + | 0.5507 | 55.07% |
| Honey bee toxicity | - | 0.9839 | 98.39% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6493 | 64.93% |
| Fish aquatic toxicity | + | 0.7496 | 74.96% |
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 | 96.68% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.45% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.86% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.71% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.00% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.69% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.56% | 85.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.42% | 97.25% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.82% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.45% | 93.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.36% | 89.63% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.38% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.33% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.51% | 91.81% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.05% | 93.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.29% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.99% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.83% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.57% | 90.71% |
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 | 163111757 |
| LOTUS | LTS0182514 |
| wikiData | Q105187190 |