4-Methyl-7,11-heptadecadienoic acid
| Internal ID | 75536903-a776-493b-acfc-b51548885315 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (7Z,11Z)-4-methylheptadeca-7,11-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-18(19)20/h7-8,11-12,17H,3-6,9-10,13-16H2,1-2H3,(H,19,20)/b8-7-,12-11- |
| InChI Key | HNLWSHWQZXSOLR-MQEUWQHPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H32O2 |
| Molecular Weight | 280.40 g/mol |
| Exact Mass | 280.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.74 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| (7Z,11Z)-4-methylheptadeca-7,11-dienoic Acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.8041 | 80.41% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Plasma membrane | 0.5436 | 54.36% |
| OATP2B1 inhibitior | - | 0.8495 | 84.95% |
| OATP1B1 inhibitior | + | 0.7526 | 75.26% |
| OATP1B3 inhibitior | - | 0.3345 | 33.45% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5529 | 55.29% |
| P-glycoprotein inhibitior | - | 0.8373 | 83.73% |
| P-glycoprotein substrate | - | 0.8822 | 88.22% |
| CYP3A4 substrate | - | 0.6074 | 60.74% |
| CYP2C9 substrate | + | 0.6453 | 64.53% |
| CYP2D6 substrate | - | 0.8826 | 88.26% |
| CYP3A4 inhibition | - | 0.9121 | 91.21% |
| CYP2C9 inhibition | - | 0.9218 | 92.18% |
| CYP2C19 inhibition | - | 0.9641 | 96.41% |
| CYP2D6 inhibition | - | 0.9496 | 94.96% |
| CYP1A2 inhibition | + | 0.8056 | 80.56% |
| CYP2C8 inhibition | - | 0.9628 | 96.28% |
| CYP inhibitory promiscuity | - | 0.9528 | 95.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6515 | 65.15% |
| Carcinogenicity (trinary) | Non-required | 0.7430 | 74.30% |
| Eye corrosion | + | 0.9425 | 94.25% |
| Eye irritation | - | 0.5915 | 59.15% |
| Skin irritation | + | 0.6116 | 61.16% |
| Skin corrosion | - | 0.8089 | 80.89% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3859 | 38.59% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.7321 | 73.21% |
| skin sensitisation | + | 0.8875 | 88.75% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.8228 | 82.28% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7906 | 79.06% |
| Acute Oral Toxicity (c) | III | 0.5277 | 52.77% |
| Estrogen receptor binding | - | 0.6530 | 65.30% |
| Androgen receptor binding | - | 0.8214 | 82.14% |
| Thyroid receptor binding | + | 0.7729 | 77.29% |
| Glucocorticoid receptor binding | - | 0.4631 | 46.31% |
| Aromatase binding | - | 0.7636 | 76.36% |
| PPAR gamma | + | 0.8837 | 88.37% |
| Honey bee toxicity | - | 0.9909 | 99.09% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9625 | 96.25% |
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 | 97.61% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.28% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.07% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.45% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.28% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.03% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.28% | 89.63% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 91.42% | 97.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.28% | 96.47% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.15% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.34% | 85.94% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.32% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.38% | 93.31% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 86.20% | 96.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.74% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.33% | 100.00% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 82.12% | 92.26% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.46% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.32% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.19% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.80% | 94.45% |
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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| PubChem | 10468893 |
| LOTUS | LTS0193782 |
| wikiData | Q75055118 |