6-(2-Hydroxyethylidene)-2-(4-methylpent-3-enyl)hept-2-enedial
| Internal ID | a9262fa7-bc49-401b-b6b0-c7b40b12fbf1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 6-(2-hydroxyethylidene)-2-(4-methylpent-3-enyl)hept-2-enedial |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O3/c1-13(2)5-3-6-14(11-17)7-4-8-15(12-18)9-10-16/h5,7,9,11-12,16H,3-4,6,8,10H2,1-2H3 |
| InChI Key | JTQHWXYEMUNZSH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.76 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9796 | 97.96% |
| Caco-2 | + | 0.6737 | 67.37% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7344 | 73.44% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.9112 | 91.12% |
| OATP1B3 inhibitior | + | 0.9438 | 94.38% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.5896 | 58.96% |
| P-glycoprotein inhibitior | - | 0.9099 | 90.99% |
| P-glycoprotein substrate | - | 0.9610 | 96.10% |
| CYP3A4 substrate | - | 0.6224 | 62.24% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8429 | 84.29% |
| CYP3A4 inhibition | - | 0.8795 | 87.95% |
| CYP2C9 inhibition | - | 0.7513 | 75.13% |
| CYP2C19 inhibition | - | 0.8611 | 86.11% |
| CYP2D6 inhibition | - | 0.8384 | 83.84% |
| CYP1A2 inhibition | - | 0.7933 | 79.33% |
| CYP2C8 inhibition | - | 0.9717 | 97.17% |
| CYP inhibitory promiscuity | - | 0.8778 | 87.78% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6523 | 65.23% |
| Carcinogenicity (trinary) | Non-required | 0.7334 | 73.34% |
| Eye corrosion | - | 0.5655 | 56.55% |
| Eye irritation | - | 0.4773 | 47.73% |
| Skin irritation | + | 0.6180 | 61.80% |
| Skin corrosion | - | 0.9201 | 92.01% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6994 | 69.94% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | + | 0.7682 | 76.82% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.9145 | 91.45% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6989 | 69.89% |
| Acute Oral Toxicity (c) | III | 0.6958 | 69.58% |
| Estrogen receptor binding | - | 0.7064 | 70.64% |
| Androgen receptor binding | - | 0.7957 | 79.57% |
| Thyroid receptor binding | - | 0.7014 | 70.14% |
| Glucocorticoid receptor binding | - | 0.5789 | 57.89% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7563 | 75.63% |
| Honey bee toxicity | - | 0.9342 | 93.42% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9599 | 95.99% |
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 |
|---|---|---|---|---|
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.02% | 91.24% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.80% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.76% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.42% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.78% | 91.11% |
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 | 74110928 |
| LOTUS | LTS0209005 |
| wikiData | Q105134926 |