Xylacinic acid B
| Internal ID | bddf093d-2e10-4075-bde6-73e45285ebcc |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (2E)-2-[(2R)-1-methoxy-1-oxopropan-2-yl]octa-2,7-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18O4/c1-4-5-6-7-8-10(11(13)14)9(2)12(15)16-3/h4,8-9H,1,5-7H2,2-3H3,(H,13,14)/b10-8+/t9-/m1/s1 |
| InChI Key | MUHHFBJAEXVAPF-NCXKZPMSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H18O4 |
| Molecular Weight | 226.27 g/mol |
| Exact Mass | 226.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8530 | 85.30% |
| Caco-2 | + | 0.6613 | 66.13% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7619 | 76.19% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9184 | 91.84% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9090 | 90.90% |
| P-glycoprotein inhibitior | - | 0.9245 | 92.45% |
| P-glycoprotein substrate | - | 0.8646 | 86.46% |
| CYP3A4 substrate | - | 0.5352 | 53.52% |
| CYP2C9 substrate | + | 0.6243 | 62.43% |
| CYP2D6 substrate | - | 0.9188 | 91.88% |
| CYP3A4 inhibition | - | 0.9081 | 90.81% |
| CYP2C9 inhibition | - | 0.8810 | 88.10% |
| CYP2C19 inhibition | - | 0.8902 | 89.02% |
| CYP2D6 inhibition | - | 0.9275 | 92.75% |
| CYP1A2 inhibition | - | 0.9132 | 91.32% |
| CYP2C8 inhibition | - | 0.8910 | 89.10% |
| CYP inhibitory promiscuity | - | 0.8962 | 89.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6081 | 60.81% |
| Carcinogenicity (trinary) | Non-required | 0.7261 | 72.61% |
| Eye corrosion | - | 0.6514 | 65.14% |
| Eye irritation | + | 0.5789 | 57.89% |
| Skin irritation | - | 0.5463 | 54.63% |
| Skin corrosion | - | 0.9101 | 91.01% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6015 | 60.15% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6341 | 63.41% |
| skin sensitisation | + | 0.7531 | 75.31% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.8359 | 83.59% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5187 | 51.87% |
| Acute Oral Toxicity (c) | III | 0.6493 | 64.93% |
| Estrogen receptor binding | - | 0.5219 | 52.19% |
| Androgen receptor binding | - | 0.7766 | 77.66% |
| Thyroid receptor binding | - | 0.7787 | 77.87% |
| Glucocorticoid receptor binding | + | 0.6508 | 65.08% |
| Aromatase binding | - | 0.6820 | 68.20% |
| PPAR gamma | - | 0.7184 | 71.84% |
| Honey bee toxicity | - | 0.8834 | 88.34% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9021 | 90.21% |
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 | 91.54% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.45% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.79% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.63% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.95% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.26% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.19% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.88% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.46% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.03% | 96.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.48% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585909 |
| LOTUS | LTS0032898 |
| wikiData | Q77494574 |