(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methyl octadeca-9,12-dienoate
| Internal ID | 2560b552-ee5f-4ce7-9f53-0e4419cce206 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | (2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methyl octadeca-9,12-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H54O3/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/h10-11,13-14,25,28,31H,6-9,12,15-24,26H2,1-5H3 |
| InChI Key | AVYWKEFVEJDTNB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H54O3 |
| Molecular Weight | 498.80 g/mol |
| Exact Mass | 498.40729558 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 10.20 |
| Atomic LogP (AlogP) | 9.32 |
| 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 | - | 0.6679 | 66.79% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8597 | 85.97% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | - | 0.3633 | 36.33% |
| OATP1B3 inhibitior | + | 0.9729 | 97.29% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9370 | 93.70% |
| P-glycoprotein inhibitior | + | 0.7390 | 73.90% |
| P-glycoprotein substrate | - | 0.6367 | 63.67% |
| CYP3A4 substrate | + | 0.6733 | 67.33% |
| 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 | + | 0.5736 | 57.36% |
| 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 | - | 0.9119 | 91.19% |
| Skin irritation | - | 0.7098 | 70.98% |
| Skin corrosion | - | 0.9836 | 98.36% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3704 | 37.04% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.6194 | 61.94% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8281 | 82.81% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8474 | 84.74% |
| Acute Oral Toxicity (c) | III | 0.7571 | 75.71% |
| Estrogen receptor binding | + | 0.6812 | 68.12% |
| Androgen receptor binding | + | 0.5395 | 53.95% |
| Thyroid receptor binding | - | 0.5674 | 56.74% |
| Glucocorticoid receptor binding | + | 0.6133 | 61.33% |
| Aromatase binding | - | 0.5472 | 54.72% |
| PPAR gamma | + | 0.5332 | 53.32% |
| Honey bee toxicity | - | 0.9374 | 93.74% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.8378 | 83.78% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.04% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.91% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.52% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.83% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.50% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.08% | 89.63% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.18% | 85.94% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.86% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.91% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.78% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.28% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.27% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.81% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.21% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.04% | 99.23% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.20% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.09% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.10% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.53% | 95.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.79% | 91.81% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.61% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.59% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.14% | 82.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.21% | 93.00% |
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 | 139583818 |
| LOTUS | LTS0137724 |
| wikiData | Q103816486 |