(E,4R)-4,10-dihydroxydec-2-enoic acid
| Internal ID | e68e02fc-c534-459c-9ac9-8606305e673a |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | (E,4R)-4,10-dihydroxydec-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H18O4/c11-8-4-2-1-3-5-9(12)6-7-10(13)14/h6-7,9,11-12H,1-5,8H2,(H,13,14)/b7-6+/t9-/m1/s1 |
| InChI Key | OAKQXDBQNMCTKD-XCODYQFDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H18O4 |
| Molecular Weight | 202.25 g/mol |
| Exact Mass | 202.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9022 | 90.22% |
| Caco-2 | - | 0.6943 | 69.43% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8779 | 87.79% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.9456 | 94.56% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9398 | 93.98% |
| P-glycoprotein inhibitior | - | 0.9855 | 98.55% |
| P-glycoprotein substrate | - | 0.9453 | 94.53% |
| CYP3A4 substrate | - | 0.6350 | 63.50% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8796 | 87.96% |
| CYP3A4 inhibition | - | 0.9233 | 92.33% |
| CYP2C9 inhibition | - | 0.9208 | 92.08% |
| CYP2C19 inhibition | - | 0.9439 | 94.39% |
| CYP2D6 inhibition | - | 0.9507 | 95.07% |
| CYP1A2 inhibition | - | 0.8873 | 88.73% |
| CYP2C8 inhibition | - | 0.9544 | 95.44% |
| CYP inhibitory promiscuity | - | 0.9484 | 94.84% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.7779 | 77.79% |
| Eye corrosion | - | 0.7110 | 71.10% |
| Eye irritation | + | 0.7362 | 73.62% |
| Skin irritation | - | 0.8149 | 81.49% |
| Skin corrosion | - | 0.9621 | 96.21% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6253 | 62.53% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6939 | 69.39% |
| skin sensitisation | - | 0.8963 | 89.63% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6367 | 63.67% |
| Acute Oral Toxicity (c) | III | 0.7312 | 73.12% |
| Estrogen receptor binding | - | 0.5496 | 54.96% |
| Androgen receptor binding | - | 0.8736 | 87.36% |
| Thyroid receptor binding | - | 0.6011 | 60.11% |
| Glucocorticoid receptor binding | + | 0.5387 | 53.87% |
| Aromatase binding | - | 0.7414 | 74.14% |
| PPAR gamma | + | 0.6348 | 63.48% |
| Honey bee toxicity | - | 0.9147 | 91.47% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8445 | 84.45% |
| Fish aquatic toxicity | - | 0.4855 | 48.55% |
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 | 93.08% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.18% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.88% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.91% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.51% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.89% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.69% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.26% | 95.50% |
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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| There are no matching plants. |
| PubChem | 162979605 |
| LOTUS | LTS0218231 |
| wikiData | Q105188717 |