2-(6-Acetyloxyhexyl)-3-methylidenebutanedioic acid
| Internal ID | ec9cbdd8-aa26-4c0d-a6a9-2cec630ca408 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | 2-(6-acetyloxyhexyl)-3-methylidenebutanedioic acid |
| SMILES (Canonical) | CC(=O)OCCCCCCC(C(=C)C(=O)O)C(=O)O |
| SMILES (Isomeric) | CC(=O)OCCCCCCC(C(=C)C(=O)O)C(=O)O |
| InChI | InChI=1S/C13H20O6/c1-9(12(15)16)11(13(17)18)7-5-3-4-6-8-19-10(2)14/h11H,1,3-8H2,2H3,(H,15,16)(H,17,18) |
| InChI Key | KGTVAJSWHXHSPP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H20O6 |
| Molecular Weight | 272.29 g/mol |
| Exact Mass | 272.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.84 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9019 | 90.19% |
| Caco-2 | - | 0.7500 | 75.00% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8785 | 87.85% |
| OATP2B1 inhibitior | - | 0.8513 | 85.13% |
| OATP1B1 inhibitior | + | 0.9491 | 94.91% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8792 | 87.92% |
| P-glycoprotein inhibitior | - | 0.9122 | 91.22% |
| P-glycoprotein substrate | - | 0.9062 | 90.62% |
| CYP3A4 substrate | - | 0.5259 | 52.59% |
| CYP2C9 substrate | + | 0.6165 | 61.65% |
| CYP2D6 substrate | - | 0.9062 | 90.62% |
| CYP3A4 inhibition | - | 0.8303 | 83.03% |
| CYP2C9 inhibition | - | 0.8466 | 84.66% |
| CYP2C19 inhibition | - | 0.9194 | 91.94% |
| CYP2D6 inhibition | - | 0.8990 | 89.90% |
| CYP1A2 inhibition | - | 0.8000 | 80.00% |
| CYP2C8 inhibition | - | 0.9365 | 93.65% |
| CYP inhibitory promiscuity | - | 0.9167 | 91.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7623 | 76.23% |
| Carcinogenicity (trinary) | Non-required | 0.7244 | 72.44% |
| Eye corrosion | - | 0.7774 | 77.74% |
| Eye irritation | + | 0.8141 | 81.41% |
| Skin irritation | - | 0.6490 | 64.90% |
| Skin corrosion | - | 0.9830 | 98.30% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5505 | 55.05% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.6328 | 63.28% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.9099 | 90.99% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6692 | 66.92% |
| Acute Oral Toxicity (c) | III | 0.4891 | 48.91% |
| Estrogen receptor binding | + | 0.6935 | 69.35% |
| Androgen receptor binding | - | 0.5228 | 52.28% |
| Thyroid receptor binding | - | 0.5909 | 59.09% |
| Glucocorticoid receptor binding | + | 0.6917 | 69.17% |
| Aromatase binding | - | 0.6110 | 61.10% |
| PPAR gamma | + | 0.6194 | 61.94% |
| Honey bee toxicity | - | 0.9368 | 93.68% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6976 | 69.76% |
| Fish aquatic toxicity | + | 0.9904 | 99.04% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.67% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.87% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.43% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.32% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.69% | 97.29% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.16% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.12% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.81% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.34% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.19% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162816174 |
| LOTUS | LTS0022915 |
| wikiData | Q104170269 |