YF 0200R-A
| Internal ID | ca14d5a0-f840-452b-9b71-1f770c2526f8 |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | (2E,4E)-8,12-dihydroxydodeca-2,4-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H20O4/c13-10-6-5-8-11(14)7-3-1-2-4-9-12(15)16/h1-2,4,9,11,13-14H,3,5-8,10H2,(H,15,16)/b2-1+,9-4+ |
| InChI Key | GVIMYWNWIIWNBB-NTBXYKKJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H20O4 |
| Molecular Weight | 228.28 g/mol |
| Exact Mass | 228.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.49 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| YF-0200R-A |
| 156368-99-9 |
| (2E,4E)-8,12-dihydroxydodeca-2,4-dienoic acid |
| SCHEMBL16431973 |
| YF 0200R-A |
| 2,4-Dodecadienoic acid, 8,12-dihydroxy- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9022 | 90.22% |
| Caco-2 | + | 0.7053 | 70.53% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8779 | 87.79% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.9272 | 92.72% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8617 | 86.17% |
| P-glycoprotein inhibitior | - | 0.9771 | 97.71% |
| P-glycoprotein substrate | - | 0.8987 | 89.87% |
| CYP3A4 substrate | - | 0.5775 | 57.75% |
| 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 | - | 0.9396 | 93.96% |
| CYP inhibitory promiscuity | - | 0.9484 | 94.84% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.7779 | 77.79% |
| Eye corrosion | - | 0.7110 | 71.10% |
| Eye irritation | + | 0.7687 | 76.87% |
| Skin irritation | - | 0.8149 | 81.49% |
| Skin corrosion | - | 0.9621 | 96.21% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4698 | 46.98% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.7098 | 70.98% |
| skin sensitisation | - | 0.8963 | 89.63% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5170 | 51.70% |
| Acute Oral Toxicity (c) | III | 0.7312 | 73.12% |
| Estrogen receptor binding | - | 0.4853 | 48.53% |
| Androgen receptor binding | - | 0.6663 | 66.63% |
| Thyroid receptor binding | - | 0.6136 | 61.36% |
| Glucocorticoid receptor binding | + | 0.7215 | 72.15% |
| Aromatase binding | - | 0.5156 | 51.56% |
| PPAR gamma | + | 0.8336 | 83.36% |
| Honey bee toxicity | - | 0.9315 | 93.15% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| 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 | 90.16% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.59% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.37% | 97.29% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.38% | 83.82% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.26% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.04% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.39% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.26% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 6443509 |
| LOTUS | LTS0187877 |
| wikiData | Q77310226 |