(3-Hydroxy-3,7-dimethylocta-1,6-dien-4-yl) octadeca-9,12-dienoate
| Internal ID | 21f017f4-b1f0-4a1e-a865-6a5e77b4146e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | (3-hydroxy-3,7-dimethylocta-1,6-dien-4-yl) octadeca-9,12-dienoate |
| SMILES (Canonical) | CCCCCC=CCC=CCCCCCCCC(=O)OC(CC=C(C)C)C(C)(C=C)O |
| SMILES (Isomeric) | CCCCCC=CCC=CCCCCCCCC(=O)OC(CC=C(C)C)C(C)(C=C)O |
| InChI | InChI=1S/C28H48O3/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(29)31-26(24-23-25(3)4)28(5,30)7-2/h7,11-12,14-15,23,26,30H,2,6,8-10,13,16-22,24H2,1,3-5H3 |
| InChI Key | FFIODWHMPHVNMQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48O3 |
| Molecular Weight | 432.70 g/mol |
| Exact Mass | 432.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 9.10 |
| Atomic LogP (AlogP) | 8.01 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | - | 0.6120 | 61.20% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6810 | 68.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7644 | 76.44% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8799 | 87.99% |
| P-glycoprotein inhibitior | + | 0.6296 | 62.96% |
| P-glycoprotein substrate | - | 0.7323 | 73.23% |
| CYP3A4 substrate | + | 0.5972 | 59.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8757 | 87.57% |
| CYP3A4 inhibition | - | 0.6442 | 64.42% |
| CYP2C9 inhibition | - | 0.7038 | 70.38% |
| CYP2C19 inhibition | - | 0.7629 | 76.29% |
| CYP2D6 inhibition | - | 0.9225 | 92.25% |
| CYP1A2 inhibition | - | 0.6910 | 69.10% |
| CYP2C8 inhibition | - | 0.5568 | 55.68% |
| CYP inhibitory promiscuity | - | 0.8258 | 82.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6638 | 66.38% |
| Carcinogenicity (trinary) | Non-required | 0.5936 | 59.36% |
| Eye corrosion | - | 0.8208 | 82.08% |
| Eye irritation | - | 0.8456 | 84.56% |
| Skin irritation | - | 0.5494 | 54.94% |
| Skin corrosion | - | 0.9816 | 98.16% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4567 | 45.67% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.7695 | 76.95% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5403 | 54.03% |
| Estrogen receptor binding | + | 0.6846 | 68.46% |
| Androgen receptor binding | - | 0.6599 | 65.99% |
| Thyroid receptor binding | - | 0.6303 | 63.03% |
| Glucocorticoid receptor binding | + | 0.6413 | 64.13% |
| Aromatase binding | - | 0.5940 | 59.40% |
| PPAR gamma | + | 0.6282 | 62.82% |
| Honey bee toxicity | - | 0.9001 | 90.01% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7878 | 78.78% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
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 | 98.65% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.27% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 97.87% | 85.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.11% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.82% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.85% | 92.08% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.27% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.31% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.96% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.69% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.29% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.02% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.66% | 91.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.82% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.52% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.10% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.03% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.56% | 86.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.28% | 92.86% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.55% | 92.50% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.34% | 97.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.26% | 92.88% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.20% | 97.25% |
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 | 163068001 |
| LOTUS | LTS0122906 |
| wikiData | Q103818957 |