7-Methoxydodec-5-enoic acid
| Internal ID | 94409fe7-0481-4643-b3a3-bd4f91aea41d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 7-methoxydodec-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H24O3/c1-3-4-6-9-12(16-2)10-7-5-8-11-13(14)15/h7,10,12H,3-6,8-9,11H2,1-2H3,(H,14,15) |
| InChI Key | ZYUVYYBWWSSMTQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H24O3 |
| Molecular Weight | 228.33 g/mol |
| Exact Mass | 228.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | + | 0.8889 | 88.89% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6721 | 67.21% |
| OATP2B1 inhibitior | - | 0.8472 | 84.72% |
| OATP1B1 inhibitior | + | 0.6914 | 69.14% |
| OATP1B3 inhibitior | + | 0.8250 | 82.50% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5344 | 53.44% |
| P-glycoprotein inhibitior | - | 0.9619 | 96.19% |
| P-glycoprotein substrate | - | 0.8785 | 87.85% |
| CYP3A4 substrate | - | 0.5497 | 54.97% |
| CYP2C9 substrate | + | 0.6230 | 62.30% |
| CYP2D6 substrate | - | 0.8745 | 87.45% |
| CYP3A4 inhibition | - | 0.9367 | 93.67% |
| CYP2C9 inhibition | - | 0.8932 | 89.32% |
| CYP2C19 inhibition | - | 0.9334 | 93.34% |
| CYP2D6 inhibition | - | 0.9404 | 94.04% |
| CYP1A2 inhibition | - | 0.5238 | 52.38% |
| CYP2C8 inhibition | - | 0.8434 | 84.34% |
| CYP inhibitory promiscuity | - | 0.8734 | 87.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7315 | 73.15% |
| Carcinogenicity (trinary) | Non-required | 0.7461 | 74.61% |
| Eye corrosion | - | 0.5796 | 57.96% |
| Eye irritation | + | 0.6581 | 65.81% |
| Skin irritation | - | 0.6328 | 63.28% |
| Skin corrosion | - | 0.9486 | 94.86% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6303 | 63.03% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5947 | 59.47% |
| skin sensitisation | + | 0.7471 | 74.71% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.8666 | 86.66% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5576 | 55.76% |
| Acute Oral Toxicity (c) | III | 0.4666 | 46.66% |
| Estrogen receptor binding | - | 0.6784 | 67.84% |
| Androgen receptor binding | - | 0.8383 | 83.83% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5654 | 56.54% |
| Aromatase binding | - | 0.8149 | 81.49% |
| PPAR gamma | + | 0.6769 | 67.69% |
| Honey bee toxicity | - | 0.9557 | 95.57% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9276 | 92.76% |
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 | 97.78% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.88% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.99% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.88% | 93.56% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 87.77% | 96.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 87.70% | 97.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.83% | 93.31% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.25% | 97.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.18% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.51% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.18% | 93.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.89% | 96.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.88% | 91.81% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.57% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.43% | 94.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.89% | 89.63% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.58% | 100.00% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 80.08% | 92.26% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162972976 |
| LOTUS | LTS0069495 |
| wikiData | Q105386448 |