5-Hydroxy-4-methylocta-2,6-dienoic acid
| Internal ID | cb4a8791-ab26-4432-8711-ebac28e0f610 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 5-hydroxy-4-methylocta-2,6-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H14O3/c1-3-4-8(10)7(2)5-6-9(11)12/h3-8,10H,1-2H3,(H,11,12) |
| InChI Key | PZWFKAARULQPBT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H14O3 |
| Molecular Weight | 170.21 g/mol |
| Exact Mass | 170.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.20 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | - | 0.5201 | 52.01% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7881 | 78.81% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9315 | 93.15% |
| OATP1B3 inhibitior | + | 0.9640 | 96.40% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9469 | 94.69% |
| P-glycoprotein inhibitior | - | 0.9804 | 98.04% |
| P-glycoprotein substrate | - | 0.9706 | 97.06% |
| CYP3A4 substrate | - | 0.6665 | 66.65% |
| CYP2C9 substrate | - | 0.7872 | 78.72% |
| CYP2D6 substrate | - | 0.9092 | 90.92% |
| CYP3A4 inhibition | - | 0.9298 | 92.98% |
| CYP2C9 inhibition | - | 0.9069 | 90.69% |
| CYP2C19 inhibition | - | 0.9634 | 96.34% |
| CYP2D6 inhibition | - | 0.9673 | 96.73% |
| CYP1A2 inhibition | - | 0.9586 | 95.86% |
| CYP2C8 inhibition | - | 0.9837 | 98.37% |
| CYP inhibitory promiscuity | - | 0.9480 | 94.80% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | + | 0.6219 | 62.19% |
| Carcinogenicity (trinary) | Non-required | 0.7630 | 76.30% |
| Eye corrosion | + | 0.9571 | 95.71% |
| Eye irritation | - | 0.4799 | 47.99% |
| Skin irritation | + | 0.8405 | 84.05% |
| Skin corrosion | + | 0.9121 | 91.21% |
| Ames mutagenesis | - | 0.8137 | 81.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7473 | 74.73% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.5613 | 56.13% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.8248 | 82.48% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6008 | 60.08% |
| Acute Oral Toxicity (c) | III | 0.9105 | 91.05% |
| Estrogen receptor binding | - | 0.9024 | 90.24% |
| Androgen receptor binding | - | 0.8912 | 89.12% |
| Thyroid receptor binding | - | 0.8585 | 85.85% |
| Glucocorticoid receptor binding | - | 0.7139 | 71.39% |
| Aromatase binding | - | 0.9018 | 90.18% |
| PPAR gamma | - | 0.9454 | 94.54% |
| Honey bee toxicity | - | 0.9018 | 90.18% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.9200 | 92.00% |
| Fish aquatic toxicity | - | 0.3908 | 39.08% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.98% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.23% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.96% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.52% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815298 |
| LOTUS | LTS0203699 |
| wikiData | Q104195619 |