2(z)-(4-Methyl-3-pentenylidene)-butanedial
| Internal ID | de370e5c-d0fd-4037-a6c6-100273186955 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | (2Z)-2-(4-methylpent-3-enylidene)butanedial |
| SMILES (Canonical) | CC(=CCC=C(CC=O)C=O)C |
| SMILES (Isomeric) | CC(=CC/C=C(/CC=O)\C=O)C |
| InChI | InChI=1S/C10H14O2/c1-9(2)4-3-5-10(8-12)6-7-11/h4-5,7-8H,3,6H2,1-2H3/b10-5- |
| InChI Key | WFMDNHSSEXHQAN-YHYXMXQVSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C10H14O2 |
| Molecular Weight | 166.22 g/mol |
| Exact Mass | 166.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 2(z)-(4-methyl-3-pentenylidene)-butanedial |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.8949 | 89.49% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6579 | 65.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9023 | 90.23% |
| OATP1B3 inhibitior | + | 0.9475 | 94.75% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8151 | 81.51% |
| P-glycoprotein inhibitior | - | 0.9869 | 98.69% |
| P-glycoprotein substrate | - | 0.9497 | 94.97% |
| CYP3A4 substrate | - | 0.6695 | 66.95% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8567 | 85.67% |
| CYP3A4 inhibition | - | 0.9373 | 93.73% |
| CYP2C9 inhibition | - | 0.8429 | 84.29% |
| CYP2C19 inhibition | - | 0.8672 | 86.72% |
| CYP2D6 inhibition | - | 0.9203 | 92.03% |
| CYP1A2 inhibition | - | 0.8150 | 81.50% |
| CYP2C8 inhibition | - | 0.9744 | 97.44% |
| CYP inhibitory promiscuity | - | 0.8043 | 80.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5983 | 59.83% |
| Carcinogenicity (trinary) | Non-required | 0.6712 | 67.12% |
| Eye corrosion | + | 0.9467 | 94.67% |
| Eye irritation | + | 0.8903 | 89.03% |
| Skin irritation | + | 0.8534 | 85.34% |
| Skin corrosion | + | 0.8008 | 80.08% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6823 | 68.23% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | + | 0.9113 | 91.13% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.8681 | 86.81% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6470 | 64.70% |
| Acute Oral Toxicity (c) | III | 0.6434 | 64.34% |
| Estrogen receptor binding | - | 0.9446 | 94.46% |
| Androgen receptor binding | - | 0.9298 | 92.98% |
| Thyroid receptor binding | - | 0.8405 | 84.05% |
| Glucocorticoid receptor binding | - | 0.8353 | 83.53% |
| Aromatase binding | - | 0.6765 | 67.65% |
| PPAR gamma | - | 0.7352 | 73.52% |
| Honey bee toxicity | - | 0.9366 | 93.66% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9089 | 90.89% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.58% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.54% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.18% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.87% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 87224935 |
| LOTUS | LTS0199546 |
| wikiData | Q105304023 |