tetradecyl (13R)-13-methylpentadecanoate
| Internal ID | f691c697-92ea-4898-b174-6b30832b3116 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Wax esters > Wax monoesters |
| IUPAC Name | tetradecyl (13R)-13-methylpentadecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H60O2/c1-4-6-7-8-9-10-11-12-16-19-22-25-28-32-30(31)27-24-21-18-15-13-14-17-20-23-26-29(3)5-2/h29H,4-28H2,1-3H3/t29-/m1/s1 |
| InChI Key | JRWSMOQVJISBIR-GDLZYMKVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H60O2 |
| Molecular Weight | 452.80 g/mol |
| Exact Mass | 452.45933115 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 13.80 |
| Atomic LogP (AlogP) | 10.57 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 26 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | - | 0.5532 | 55.32% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5769 | 57.69% |
| OATP2B1 inhibitior | - | 0.8508 | 85.08% |
| OATP1B1 inhibitior | + | 0.9199 | 91.99% |
| OATP1B3 inhibitior | + | 0.9211 | 92.11% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8783 | 87.83% |
| P-glycoprotein inhibitior | - | 0.6508 | 65.08% |
| P-glycoprotein substrate | - | 0.8450 | 84.50% |
| CYP3A4 substrate | - | 0.5243 | 52.43% |
| CYP2C9 substrate | + | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.9452 | 94.52% |
| CYP2C9 inhibition | - | 0.9118 | 91.18% |
| CYP2C19 inhibition | - | 0.9236 | 92.36% |
| CYP2D6 inhibition | - | 0.9261 | 92.61% |
| CYP1A2 inhibition | - | 0.5826 | 58.26% |
| CYP2C8 inhibition | - | 0.8922 | 89.22% |
| CYP inhibitory promiscuity | - | 0.8455 | 84.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6300 | 63.00% |
| Carcinogenicity (trinary) | Non-required | 0.6434 | 64.34% |
| Eye corrosion | + | 0.9710 | 97.10% |
| Eye irritation | + | 0.8937 | 89.37% |
| Skin irritation | - | 0.7057 | 70.57% |
| Skin corrosion | - | 0.9939 | 99.39% |
| Ames mutagenesis | - | 0.9600 | 96.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5752 | 57.52% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5232 | 52.32% |
| skin sensitisation | + | 0.5819 | 58.19% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.5390 | 53.90% |
| Acute Oral Toxicity (c) | III | 0.9006 | 90.06% |
| Estrogen receptor binding | - | 0.6705 | 67.05% |
| Androgen receptor binding | - | 0.7797 | 77.97% |
| Thyroid receptor binding | - | 0.5140 | 51.40% |
| Glucocorticoid receptor binding | - | 0.7716 | 77.16% |
| Aromatase binding | - | 0.6916 | 69.16% |
| PPAR gamma | - | 0.6545 | 65.45% |
| Honey bee toxicity | - | 0.9796 | 97.96% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6118 | 61.18% |
| Fish aquatic toxicity | + | 0.9437 | 94.37% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.40% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.56% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.38% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.46% | 85.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.25% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.83% | 89.63% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.57% | 98.03% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 91.54% | 87.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.58% | 97.25% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.57% | 92.08% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 88.16% | 89.92% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.06% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.92% | 93.56% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 86.47% | 96.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.22% | 97.79% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 86.17% | 90.24% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.96% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.92% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.04% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.02% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.80% | 96.47% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.68% | 91.81% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.44% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.99% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.40% | 89.34% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.36% | 93.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.64% | 90.17% |
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 | 162892284 |
| LOTUS | LTS0142313 |
| wikiData | Q105134144 |