7-Hydroxy-6-methylnona-2,4-dienoic acid
| Internal ID | 4e902881-e151-4499-90ca-0d5c8998a96b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 7-hydroxy-6-methylnona-2,4-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16O3/c1-3-9(11)8(2)6-4-5-7-10(12)13/h4-9,11H,3H2,1-2H3,(H,12,13) |
| InChI Key | GAGPGLNKJBDMHP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H16O3 |
| Molecular Weight | 184.23 g/mol |
| Exact Mass | 184.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.59 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.7944 | 79.44% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7083 | 70.83% |
| OATP2B1 inhibitior | - | 0.8641 | 86.41% |
| OATP1B1 inhibitior | + | 0.9093 | 90.93% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9289 | 92.89% |
| P-glycoprotein inhibitior | - | 0.9845 | 98.45% |
| P-glycoprotein substrate | - | 0.9415 | 94.15% |
| CYP3A4 substrate | - | 0.6716 | 67.16% |
| 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 | - | 0.9792 | 97.92% |
| CYP inhibitory promiscuity | - | 0.9374 | 93.74% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5115 | 51.15% |
| Carcinogenicity (trinary) | Non-required | 0.7869 | 78.69% |
| Eye corrosion | + | 0.8126 | 81.26% |
| Eye irritation | - | 0.8780 | 87.80% |
| Skin irritation | + | 0.7342 | 73.42% |
| Skin corrosion | + | 0.8299 | 82.99% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7879 | 78.79% |
| Micronuclear | - | 0.9026 | 90.26% |
| Hepatotoxicity | - | 0.5676 | 56.76% |
| skin sensitisation | + | 0.6413 | 64.13% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.7608 | 76.08% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6992 | 69.92% |
| Acute Oral Toxicity (c) | III | 0.9038 | 90.38% |
| Estrogen receptor binding | - | 0.9468 | 94.68% |
| Androgen receptor binding | - | 0.8404 | 84.04% |
| Thyroid receptor binding | - | 0.7672 | 76.72% |
| Glucocorticoid receptor binding | - | 0.8872 | 88.72% |
| Aromatase binding | - | 0.8462 | 84.62% |
| PPAR gamma | - | 0.6515 | 65.15% |
| Honey bee toxicity | - | 0.9611 | 96.11% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.9000 | 90.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.04% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.47% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.64% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.49% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.68% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.73% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.61% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.99% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.71% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.09% | 100.00% |
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 | 85567201 |
| LOTUS | LTS0015787 |
| wikiData | Q105005360 |