4-(2-Hydroxy-6-methyl-4-oxohept-5-en-2-yl)benzaldehyde
| Internal ID | 2bdf5be5-b510-45ce-a098-41617f446e5a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)benzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O3/c1-11(2)8-14(17)9-15(3,18)13-6-4-12(10-16)5-7-13/h4-8,10,18H,9H2,1-3H3 |
| InChI Key | UKIMSVPFEDFFBS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O3 |
| Molecular Weight | 246.30 g/mol |
| Exact Mass | 246.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.9112 | 91.12% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7732 | 77.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9055 | 90.55% |
| OATP1B3 inhibitior | + | 0.9535 | 95.35% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7668 | 76.68% |
| P-glycoprotein inhibitior | - | 0.9513 | 95.13% |
| P-glycoprotein substrate | - | 0.8894 | 88.94% |
| CYP3A4 substrate | - | 0.6103 | 61.03% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8499 | 84.99% |
| CYP3A4 inhibition | - | 0.5740 | 57.40% |
| CYP2C9 inhibition | - | 0.5912 | 59.12% |
| CYP2C19 inhibition | - | 0.6342 | 63.42% |
| CYP2D6 inhibition | - | 0.9196 | 91.96% |
| CYP1A2 inhibition | - | 0.8690 | 86.90% |
| CYP2C8 inhibition | - | 0.8711 | 87.11% |
| CYP inhibitory promiscuity | - | 0.7781 | 77.81% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | + | 0.5111 | 51.11% |
| Carcinogenicity (trinary) | Non-required | 0.5725 | 57.25% |
| Eye corrosion | - | 0.9477 | 94.77% |
| Eye irritation | + | 0.8309 | 83.09% |
| Skin irritation | + | 0.5130 | 51.30% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6655 | 66.55% |
| Micronuclear | - | 0.8182 | 81.82% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | + | 0.8958 | 89.58% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5444 | 54.44% |
| Acute Oral Toxicity (c) | III | 0.6840 | 68.40% |
| Estrogen receptor binding | - | 0.5699 | 56.99% |
| Androgen receptor binding | - | 0.5136 | 51.36% |
| Thyroid receptor binding | - | 0.5389 | 53.89% |
| Glucocorticoid receptor binding | + | 0.5938 | 59.38% |
| Aromatase binding | + | 0.5599 | 55.99% |
| PPAR gamma | + | 0.5359 | 53.59% |
| Honey bee toxicity | - | 0.9742 | 97.42% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9346 | 93.46% |
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 | 94.58% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.51% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.32% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.65% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.00% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.92% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.05% | 91.49% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.69% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.47% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.27% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.60% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585732 |
| LOTUS | LTS0103541 |
| wikiData | Q77490468 |