(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methyl octadec-9-enoate
| Internal ID | 209cbdbc-3216-4d22-94ef-f38a9c0aa80a |
| 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 octadec-9-enoate |
| SMILES (Canonical) | CCCCCCCCC=CCCCCCCCC(=O)OCC1C(=CC(=O)C2C1(CCCC2(C)C)C)C |
| SMILES (Isomeric) | CCCCCCCCC=CCCCCCCCC(=O)OCC1C(=CC(=O)C2C1(CCCC2(C)C)C)C |
| InChI | InChI=1S/C33H56O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-30(35)36-26-28-27(2)25-29(34)31-32(3,4)23-21-24-33(28,31)5/h13-14,25,28,31H,6-12,15-24,26H2,1-5H3 |
| InChI Key | CTZMHWODLRVMTB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H56O3 |
| Molecular Weight | 500.80 g/mol |
| Exact Mass | 500.42294564 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 10.90 |
| Atomic LogP (AlogP) | 9.54 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6910 | 69.10% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8597 | 85.97% |
| OATP2B1 inhibitior | - | 0.5772 | 57.72% |
| OATP1B1 inhibitior | + | 0.6989 | 69.89% |
| OATP1B3 inhibitior | + | 0.9729 | 97.29% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9139 | 91.39% |
| P-glycoprotein inhibitior | + | 0.7103 | 71.03% |
| P-glycoprotein substrate | - | 0.6706 | 67.06% |
| CYP3A4 substrate | + | 0.6589 | 65.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9127 | 91.27% |
| 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 | + | 0.5242 | 52.42% |
| 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 | - | 0.8462 | 84.62% |
| Skin irritation | - | 0.7098 | 70.98% |
| Skin corrosion | - | 0.9836 | 98.36% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3762 | 37.62% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.6194 | 61.94% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8281 | 82.81% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8551 | 85.51% |
| Acute Oral Toxicity (c) | III | 0.7571 | 75.71% |
| Estrogen receptor binding | + | 0.5967 | 59.67% |
| Androgen receptor binding | + | 0.5516 | 55.16% |
| Thyroid receptor binding | - | 0.5778 | 57.78% |
| Glucocorticoid receptor binding | + | 0.6157 | 61.57% |
| Aromatase binding | - | 0.5719 | 57.19% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9369 | 93.69% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.8478 | 84.78% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.95% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.43% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.36% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.51% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.15% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.64% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.17% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.13% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.45% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.82% | 96.43% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.17% | 85.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.17% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.03% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.99% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.63% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.93% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.53% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.41% | 89.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.75% | 92.86% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.65% | 91.81% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.89% | 82.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.01% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587827 |
| LOTUS | LTS0031944 |
| wikiData | Q103818034 |