(E,4S,5S)-5-hydroxy-4-methylhept-2-enoic acid
| Internal ID | cd51e223-7f8a-4cd6-bc94-815da38f7f34 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (E,4S,5S)-5-hydroxy-4-methylhept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H14O3/c1-3-7(9)6(2)4-5-8(10)11/h4-7,9H,3H2,1-2H3,(H,10,11)/b5-4+/t6-,7-/m0/s1 |
| InChI Key | SUTQROWYWGRRPW-UGLWGPHMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H14O3 |
| Molecular Weight | 158.19 g/mol |
| Exact Mass | 158.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.5279 | 52.79% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7083 | 70.83% |
| OATP2B1 inhibitior | - | 0.8508 | 85.08% |
| OATP1B1 inhibitior | + | 0.9193 | 91.93% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9543 | 95.43% |
| P-glycoprotein inhibitior | - | 0.9838 | 98.38% |
| P-glycoprotein substrate | - | 0.9605 | 96.05% |
| CYP3A4 substrate | - | 0.7287 | 72.87% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.9037 | 90.37% |
| CYP3A4 inhibition | - | 0.9213 | 92.13% |
| CYP2C9 inhibition | - | 0.9398 | 93.98% |
| CYP2C19 inhibition | - | 0.9339 | 93.39% |
| CYP2D6 inhibition | - | 0.9488 | 94.88% |
| CYP1A2 inhibition | - | 0.9073 | 90.73% |
| CYP2C8 inhibition | - | 0.9864 | 98.64% |
| CYP inhibitory promiscuity | - | 0.9374 | 93.74% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.5115 | 51.15% |
| Carcinogenicity (trinary) | Non-required | 0.7869 | 78.69% |
| Eye corrosion | + | 0.8126 | 81.26% |
| Eye irritation | - | 0.7771 | 77.71% |
| Skin irritation | + | 0.7342 | 73.42% |
| Skin corrosion | + | 0.8299 | 82.99% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8608 | 86.08% |
| Micronuclear | - | 0.9026 | 90.26% |
| Hepatotoxicity | - | 0.5892 | 58.92% |
| skin sensitisation | + | 0.6413 | 64.13% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.7608 | 76.08% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6957 | 69.57% |
| Acute Oral Toxicity (c) | III | 0.9038 | 90.38% |
| Estrogen receptor binding | - | 0.9430 | 94.30% |
| Androgen receptor binding | - | 0.8602 | 86.02% |
| Thyroid receptor binding | - | 0.7786 | 77.86% |
| Glucocorticoid receptor binding | - | 0.8487 | 84.87% |
| Aromatase binding | - | 0.9345 | 93.45% |
| PPAR gamma | - | 0.8912 | 89.12% |
| Honey bee toxicity | - | 0.9583 | 95.83% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8900 | 89.00% |
| Fish aquatic toxicity | - | 0.4016 | 40.16% |
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 | 91.87% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.95% | 98.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.64% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.02% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.68% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.10% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.76% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.48% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.36% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.33% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.38% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.09% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14082278 |
| LOTUS | LTS0112109 |
| wikiData | Q105261457 |