6-Butoxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid
| Internal ID | d580e267-ef68-4fcd-8d46-f5488728ee71 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | 6-butoxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H24O4/c1-4-6-10-18-14(3,5-2)9-7-8-12(11-15)13(16)17/h5,8,15H,2,4,6-7,9-11H2,1,3H3,(H,16,17) |
| InChI Key | HDLIFVHZADXCSA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H24O4 |
| Molecular Weight | 256.34 g/mol |
| Exact Mass | 256.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8727 | 87.27% |
| Caco-2 | + | 0.6669 | 66.69% |
| Blood Brain Barrier | + | 0.6277 | 62.77% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7656 | 76.56% |
| OATP2B1 inhibitior | - | 0.8484 | 84.84% |
| OATP1B1 inhibitior | + | 0.8688 | 86.88% |
| OATP1B3 inhibitior | + | 0.9203 | 92.03% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7183 | 71.83% |
| BSEP inhibitior | - | 0.7597 | 75.97% |
| P-glycoprotein inhibitior | - | 0.9447 | 94.47% |
| P-glycoprotein substrate | - | 0.8712 | 87.12% |
| CYP3A4 substrate | + | 0.5325 | 53.25% |
| CYP2C9 substrate | - | 0.5791 | 57.91% |
| CYP2D6 substrate | - | 0.9061 | 90.61% |
| CYP3A4 inhibition | - | 0.8135 | 81.35% |
| CYP2C9 inhibition | - | 0.7558 | 75.58% |
| CYP2C19 inhibition | - | 0.7964 | 79.64% |
| CYP2D6 inhibition | - | 0.8734 | 87.34% |
| CYP1A2 inhibition | - | 0.7208 | 72.08% |
| CYP2C8 inhibition | - | 0.7238 | 72.38% |
| CYP inhibitory promiscuity | - | 0.7225 | 72.25% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8023 | 80.23% |
| Carcinogenicity (trinary) | Non-required | 0.6562 | 65.62% |
| Eye corrosion | - | 0.9601 | 96.01% |
| Eye irritation | + | 0.7604 | 76.04% |
| Skin irritation | - | 0.7974 | 79.74% |
| Skin corrosion | - | 0.9800 | 98.00% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6333 | 63.33% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8115 | 81.15% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.8838 | 88.38% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5950 | 59.50% |
| Acute Oral Toxicity (c) | III | 0.5254 | 52.54% |
| Estrogen receptor binding | - | 0.4900 | 49.00% |
| Androgen receptor binding | - | 0.6859 | 68.59% |
| Thyroid receptor binding | - | 0.5142 | 51.42% |
| Glucocorticoid receptor binding | + | 0.7194 | 71.94% |
| Aromatase binding | - | 0.5546 | 55.46% |
| PPAR gamma | + | 0.6929 | 69.29% |
| Honey bee toxicity | - | 0.9416 | 94.16% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6404 | 64.04% |
| Fish aquatic toxicity | + | 0.9744 | 97.44% |
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 | 94.54% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.90% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.64% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.32% | 97.25% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.97% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.00% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.77% | 96.95% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 86.64% | 80.78% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.44% | 93.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.22% | 83.57% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.16% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.01% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.24% | 94.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.98% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.72% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85734765 |
| LOTUS | LTS0177637 |
| wikiData | Q105026418 |