6-Hydroxynona-2,4-dienoic acid
| Internal ID | 12a4456d-2251-4cc7-99ef-7fbe52062eab |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | 6-hydroxynona-2,4-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H14O3/c1-2-5-8(10)6-3-4-7-9(11)12/h3-4,6-8,10H,2,5H2,1H3,(H,11,12) |
| InChI Key | CSISHJTVQMGVAU-UHFFFAOYSA-N |
| Popularity | 2 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 | 1.30 |
| Atomic LogP (AlogP) | 1.34 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | + | 0.8269 | 82.69% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5928 | 59.28% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.9221 | 92.21% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9421 | 94.21% |
| P-glycoprotein inhibitior | - | 0.9868 | 98.68% |
| P-glycoprotein substrate | - | 0.9427 | 94.27% |
| CYP3A4 substrate | - | 0.6625 | 66.25% |
| CYP2C9 substrate | - | 0.5995 | 59.95% |
| CYP2D6 substrate | - | 0.8951 | 89.51% |
| CYP3A4 inhibition | - | 0.9376 | 93.76% |
| CYP2C9 inhibition | - | 0.9390 | 93.90% |
| CYP2C19 inhibition | - | 0.9258 | 92.58% |
| CYP2D6 inhibition | - | 0.9513 | 95.13% |
| CYP1A2 inhibition | - | 0.6440 | 64.40% |
| CYP2C8 inhibition | - | 0.9738 | 97.38% |
| CYP inhibitory promiscuity | - | 0.9448 | 94.48% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.6535 | 65.35% |
| Carcinogenicity (trinary) | Non-required | 0.6574 | 65.74% |
| Eye corrosion | + | 0.7657 | 76.57% |
| Eye irritation | + | 0.7815 | 78.15% |
| Skin irritation | + | 0.6994 | 69.94% |
| Skin corrosion | + | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7867 | 78.67% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.5557 | 55.57% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6183 | 61.83% |
| Acute Oral Toxicity (c) | III | 0.7284 | 72.84% |
| Estrogen receptor binding | - | 0.9165 | 91.65% |
| Androgen receptor binding | - | 0.9083 | 90.83% |
| Thyroid receptor binding | - | 0.7413 | 74.13% |
| Glucocorticoid receptor binding | - | 0.7608 | 76.08% |
| Aromatase binding | - | 0.8169 | 81.69% |
| PPAR gamma | - | 0.6978 | 69.78% |
| Honey bee toxicity | - | 0.9658 | 96.58% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.4790 | 47.90% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.87% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.37% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.26% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.95% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.30% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.47% | 89.63% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.40% | 85.14% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.33% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.24% | 93.56% |
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 | 162816308 |
| LOTUS | LTS0031873 |
| wikiData | Q103817991 |