(2Z,4E)-2-[(1R)-1-hydroxy-2-oxopropyl]hexa-2,4-dienal
| Internal ID | 5d211fd1-7661-4af8-b4d3-750883008de5 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (2Z,4E)-2-[(1R)-1-hydroxy-2-oxopropyl]hexa-2,4-dienal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H12O3/c1-3-4-5-8(6-10)9(12)7(2)11/h3-6,9,12H,1-2H3/b4-3+,8-5+/t9-/m0/s1 |
| InChI Key | VDSLRUXHXCOXFF-KLYKGEQKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H12O3 |
| Molecular Weight | 168.19 g/mol |
| Exact Mass | 168.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.64 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2Z,4E)-2-[(1R)-1-hydroxy-2-oxopropyl]hexa-2,4-dienal](https://plantaedb.com/storage/docs/compounds/2023/11/2z4e-2-1r-1-hydroxy-2-oxopropylhexa-24-dienal.jpg "2D Structure of (2Z,4E)-2-[(1R)-1-hydroxy-2-oxopropyl]hexa-2,4-dienal")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9822 | 98.22% |
| Caco-2 | + | 0.6973 | 69.73% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7859 | 78.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9004 | 90.04% |
| OATP1B3 inhibitior | + | 0.9636 | 96.36% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8942 | 89.42% |
| P-glycoprotein inhibitior | - | 0.9802 | 98.02% |
| P-glycoprotein substrate | - | 0.9401 | 94.01% |
| CYP3A4 substrate | - | 0.6046 | 60.46% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8684 | 86.84% |
| CYP3A4 inhibition | - | 0.9156 | 91.56% |
| CYP2C9 inhibition | - | 0.8480 | 84.80% |
| CYP2C19 inhibition | - | 0.8708 | 87.08% |
| CYP2D6 inhibition | - | 0.9237 | 92.37% |
| CYP1A2 inhibition | - | 0.8924 | 89.24% |
| CYP2C8 inhibition | - | 0.9826 | 98.26% |
| CYP inhibitory promiscuity | - | 0.8952 | 89.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.6024 | 60.24% |
| Carcinogenicity (trinary) | Non-required | 0.6700 | 67.00% |
| Eye corrosion | + | 0.8527 | 85.27% |
| Eye irritation | + | 0.8554 | 85.54% |
| Skin irritation | + | 0.8070 | 80.70% |
| Skin corrosion | + | 0.7307 | 73.07% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8206 | 82.06% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | + | 0.8046 | 80.46% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.8026 | 80.26% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5587 | 55.87% |
| Acute Oral Toxicity (c) | III | 0.5298 | 52.98% |
| Estrogen receptor binding | - | 0.9386 | 93.86% |
| Androgen receptor binding | - | 0.9067 | 90.67% |
| Thyroid receptor binding | - | 0.7598 | 75.98% |
| Glucocorticoid receptor binding | - | 0.7684 | 76.84% |
| Aromatase binding | - | 0.9183 | 91.83% |
| PPAR gamma | - | 0.7685 | 76.85% |
| Honey bee toxicity | - | 0.7816 | 78.16% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.4274 | 42.74% |
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 | 91.89% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.12% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.72% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.18% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.76% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101324777 |
| LOTUS | LTS0202618 |
| wikiData | Q105121630 |