7-Hydroxy-4-methyloct-5-enoic acid
| Internal ID | cf7a5f2e-41e6-46f1-964c-6aa3d0625ff6 |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | 7-hydroxy-4-methyloct-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H16O3/c1-7(3-5-8(2)10)4-6-9(11)12/h3,5,7-8,10H,4,6H2,1-2H3,(H,11,12) |
| InChI Key | SKMJTYRKOIIVFF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H16O3 |
| Molecular Weight | 172.22 g/mol |
| Exact Mass | 172.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.42 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | - | 0.5644 | 56.44% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7056 | 70.56% |
| OATP2B1 inhibitior | - | 0.8461 | 84.61% |
| OATP1B1 inhibitior | + | 0.9286 | 92.86% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9364 | 93.64% |
| P-glycoprotein inhibitior | - | 0.9801 | 98.01% |
| P-glycoprotein substrate | - | 0.9784 | 97.84% |
| CYP3A4 substrate | - | 0.6986 | 69.86% |
| CYP2C9 substrate | - | 0.5844 | 58.44% |
| CYP2D6 substrate | - | 0.8663 | 86.63% |
| CYP3A4 inhibition | - | 0.9297 | 92.97% |
| CYP2C9 inhibition | - | 0.9533 | 95.33% |
| CYP2C19 inhibition | - | 0.9561 | 95.61% |
| CYP2D6 inhibition | - | 0.9525 | 95.25% |
| CYP1A2 inhibition | - | 0.6404 | 64.04% |
| CYP2C8 inhibition | - | 0.9965 | 99.65% |
| CYP inhibitory promiscuity | - | 0.9579 | 95.79% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6415 | 64.15% |
| Carcinogenicity (trinary) | Non-required | 0.7668 | 76.68% |
| Eye corrosion | + | 0.8359 | 83.59% |
| Eye irritation | + | 0.5754 | 57.54% |
| Skin irritation | + | 0.6537 | 65.37% |
| Skin corrosion | + | 0.8383 | 83.83% |
| Ames mutagenesis | - | 0.8744 | 87.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7873 | 78.73% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5696 | 56.96% |
| skin sensitisation | + | 0.5465 | 54.65% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.8131 | 81.31% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7889 | 78.89% |
| Acute Oral Toxicity (c) | III | 0.8655 | 86.55% |
| Estrogen receptor binding | - | 0.8908 | 89.08% |
| Androgen receptor binding | - | 0.9326 | 93.26% |
| Thyroid receptor binding | - | 0.8352 | 83.52% |
| Glucocorticoid receptor binding | - | 0.8118 | 81.18% |
| Aromatase binding | - | 0.9126 | 91.26% |
| PPAR gamma | - | 0.7953 | 79.53% |
| Honey bee toxicity | - | 0.9652 | 96.52% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.9400 | 94.00% |
| Fish aquatic toxicity | + | 0.6478 | 64.78% |
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 | 92.67% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.89% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.02% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.23% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.46% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.54% | 85.14% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.66% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.34% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.08% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815296 |
| LOTUS | LTS0118007 |
| wikiData | Q104197384 |