(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methyl hexadecanoate
| Internal ID | 617ce75f-73f8-4b75-b91c-6e86b37a50cd |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | (2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methyl hexadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OCC1C(=CC(=O)C2C1(CCCC2(C)C)C)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)OCC1C(=CC(=O)C2C1(CCCC2(C)C)C)C |
| InChI | InChI=1S/C31H54O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-28(33)34-24-26-25(2)23-27(32)29-30(3,4)21-19-22-31(26,29)5/h23,26,29H,6-22,24H2,1-5H3 |
| InChI Key | NXNQRYVOSPSIDV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H54O3 |
| Molecular Weight | 474.80 g/mol |
| Exact Mass | 474.40729558 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 10.70 |
| Atomic LogP (AlogP) | 8.99 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5735 | 57.35% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8597 | 85.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7804 | 78.04% |
| OATP1B3 inhibitior | + | 0.9729 | 97.29% |
| MATE1 inhibitior | + | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8478 | 84.78% |
| P-glycoprotein inhibitior | + | 0.6238 | 62.38% |
| P-glycoprotein substrate | - | 0.6919 | 69.19% |
| CYP3A4 substrate | + | 0.6417 | 64.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9075 | 90.75% |
| CYP3A4 inhibition | - | 0.7774 | 77.74% |
| CYP2C9 inhibition | - | 0.7368 | 73.68% |
| CYP2C19 inhibition | + | 0.5197 | 51.97% |
| CYP2D6 inhibition | - | 0.8891 | 88.91% |
| CYP1A2 inhibition | - | 0.8851 | 88.51% |
| CYP2C8 inhibition | - | 0.5659 | 56.59% |
| CYP inhibitory promiscuity | - | 0.5562 | 55.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4915 | 49.15% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.7571 | 75.71% |
| Skin irritation | - | 0.7098 | 70.98% |
| Skin corrosion | - | 0.9836 | 98.36% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3848 | 38.48% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5914 | 59.14% |
| skin sensitisation | - | 0.6194 | 61.94% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8281 | 82.81% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7689 | 76.89% |
| Acute Oral Toxicity (c) | III | 0.7571 | 75.71% |
| Estrogen receptor binding | + | 0.5772 | 57.72% |
| Androgen receptor binding | - | 0.4876 | 48.76% |
| Thyroid receptor binding | - | 0.6024 | 60.24% |
| Glucocorticoid receptor binding | + | 0.5619 | 56.19% |
| Aromatase binding | - | 0.5721 | 57.21% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9543 | 95.43% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.7838 | 78.38% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.52% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.01% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.69% | 92.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.91% | 96.43% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.45% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.22% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.97% | 89.63% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.17% | 85.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.16% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.31% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.22% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.23% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.16% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.59% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.25% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.77% | 92.86% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.81% | 98.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.76% | 90.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.45% | 91.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587295 |
| LOTUS | LTS0249266 |
| wikiData | Q104180124 |