(E,6R)-6-methylheptadec-9-enoic acid
| Internal ID | 4d1e5fba-fd4c-49f6-9a94-20218387ac01 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (E,6R)-6-methylheptadec-9-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-14-17(2)15-12-13-16-18(19)20/h9-10,17H,3-8,11-16H2,1-2H3,(H,19,20)/b10-9+/t17-/m0/s1 |
| InChI Key | KDCDZQJNCPPRMH-FVNWOWOISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H34O2 |
| Molecular Weight | 282.50 g/mol |
| Exact Mass | 282.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 5.96 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.8198 | 81.98% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Plasma membrane | 0.4410 | 44.10% |
| OATP2B1 inhibitior | - | 0.8477 | 84.77% |
| OATP1B1 inhibitior | + | 0.7659 | 76.59% |
| OATP1B3 inhibitior | - | 0.4479 | 44.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6086 | 60.86% |
| P-glycoprotein inhibitior | - | 0.8280 | 82.80% |
| P-glycoprotein substrate | - | 0.8562 | 85.62% |
| CYP3A4 substrate | - | 0.5873 | 58.73% |
| CYP2C9 substrate | + | 0.6453 | 64.53% |
| CYP2D6 substrate | - | 0.8826 | 88.26% |
| CYP3A4 inhibition | - | 0.9143 | 91.43% |
| CYP2C9 inhibition | - | 0.8888 | 88.88% |
| CYP2C19 inhibition | - | 0.9499 | 94.99% |
| CYP2D6 inhibition | - | 0.9497 | 94.97% |
| CYP1A2 inhibition | + | 0.8626 | 86.26% |
| CYP2C8 inhibition | - | 0.9398 | 93.98% |
| CYP inhibitory promiscuity | - | 0.9241 | 92.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6915 | 69.15% |
| Carcinogenicity (trinary) | Non-required | 0.7208 | 72.08% |
| Eye corrosion | + | 0.9358 | 93.58% |
| Eye irritation | + | 0.5922 | 59.22% |
| Skin irritation | + | 0.5793 | 57.93% |
| Skin corrosion | - | 0.8306 | 83.06% |
| Ames mutagenesis | - | 0.9900 | 99.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7180 | 71.80% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.7071 | 70.71% |
| skin sensitisation | + | 0.9117 | 91.17% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.7519 | 75.19% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8050 | 80.50% |
| Acute Oral Toxicity (c) | IV | 0.5372 | 53.72% |
| Estrogen receptor binding | - | 0.6856 | 68.56% |
| Androgen receptor binding | - | 0.7831 | 78.31% |
| Thyroid receptor binding | + | 0.7287 | 72.87% |
| Glucocorticoid receptor binding | - | 0.6646 | 66.46% |
| Aromatase binding | - | 0.8555 | 85.55% |
| PPAR gamma | + | 0.8736 | 87.36% |
| Honey bee toxicity | - | 0.9897 | 98.97% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9694 | 96.94% |
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 | 98.31% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.73% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.74% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.09% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.76% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.71% | 90.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.29% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.48% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.44% | 85.94% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 92.42% | 97.00% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 92.21% | 92.26% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.68% | 96.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.21% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.62% | 93.31% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.87% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.79% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.78% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.27% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.98% | 92.50% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.69% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.61% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10636662 |
| LOTUS | LTS0188938 |
| wikiData | Q105139074 |