9-Methoxy-heptadecanoic acid
| Internal ID | e0c53460-c153-4b56-8a43-7796c6851e74 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 9-methoxyheptadecanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H36O3/c1-3-4-5-6-8-11-14-17(21-2)15-12-9-7-10-13-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20) |
| InChI Key | OJVARKQKLHOOKH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H36O3 |
| Molecular Weight | 300.50 g/mol |
| Exact Mass | 300.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.57 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 16 |
| 9-methoxyheptadecanoic acid |
| CHEBI:190113 |
| LMFA01080014 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | + | 0.7010 | 70.10% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8037 | 80.37% |
| OATP2B1 inhibitior | - | 0.8492 | 84.92% |
| OATP1B1 inhibitior | + | 0.9072 | 90.72% |
| OATP1B3 inhibitior | + | 0.8702 | 87.02% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5305 | 53.05% |
| P-glycoprotein inhibitior | - | 0.8115 | 81.15% |
| P-glycoprotein substrate | - | 0.8958 | 89.58% |
| CYP3A4 substrate | - | 0.5987 | 59.87% |
| CYP2C9 substrate | + | 0.6464 | 64.64% |
| CYP2D6 substrate | - | 0.8853 | 88.53% |
| CYP3A4 inhibition | - | 0.9539 | 95.39% |
| CYP2C9 inhibition | - | 0.8723 | 87.23% |
| CYP2C19 inhibition | - | 0.9405 | 94.05% |
| CYP2D6 inhibition | - | 0.9446 | 94.46% |
| CYP1A2 inhibition | - | 0.6544 | 65.44% |
| CYP2C8 inhibition | - | 0.9371 | 93.71% |
| CYP inhibitory promiscuity | - | 0.9246 | 92.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7315 | 73.15% |
| Carcinogenicity (trinary) | Non-required | 0.7375 | 73.75% |
| Eye corrosion | + | 0.5949 | 59.49% |
| Eye irritation | + | 0.7444 | 74.44% |
| Skin irritation | - | 0.7507 | 75.07% |
| Skin corrosion | - | 0.9340 | 93.40% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4587 | 45.87% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.6886 | 68.86% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.8052 | 80.52% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.4548 | 45.48% |
| Acute Oral Toxicity (c) | III | 0.6732 | 67.32% |
| Estrogen receptor binding | - | 0.6932 | 69.32% |
| Androgen receptor binding | - | 0.8330 | 83.30% |
| Thyroid receptor binding | + | 0.5908 | 59.08% |
| Glucocorticoid receptor binding | - | 0.7489 | 74.89% |
| Aromatase binding | - | 0.8884 | 88.84% |
| PPAR gamma | + | 0.6768 | 67.68% |
| Honey bee toxicity | - | 0.9775 | 97.75% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7010 | 70.10% |
| Fish aquatic toxicity | + | 0.8392 | 83.92% |
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 | 97.43% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.66% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.95% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.75% | 92.08% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.54% | 95.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.12% | 97.29% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.94% | 93.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.49% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.28% | 85.94% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.21% | 92.50% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.87% | 97.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.70% | 89.63% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.65% | 96.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.45% | 91.81% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 84.26% | 92.26% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.61% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.95% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.14% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.00% | 100.00% |
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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| PubChem | 15389270 |
| LOTUS | LTS0177268 |
| wikiData | Q105193312 |