5-((2E,4E)-Hexa-2,4-dienoyl)-4-hydroxy-2-methoxybenzaldehyde
| Internal ID | b33890e2-ab42-4963-a210-cd63b0080b56 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 5-[(2E,4E)-hexa-2,4-dienoyl]-4-hydroxy-2-methoxybenzaldehyde |
| SMILES (Canonical) | CC=CC=CC(=O)C1=C(C=C(C(=C1)C=O)OC)O |
| SMILES (Isomeric) | C/C=C/C=C/C(=O)C1=C(C=C(C(=C1)C=O)OC)O |
| InChI | InChI=1S/C14H14O4/c1-3-4-5-6-12(16)11-7-10(9-15)14(18-2)8-13(11)17/h3-9,17H,1-2H3/b4-3+,6-5+ |
| InChI Key | AOBDFCXCMVIAHU-VNKDHWASSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H14O4 |
| Molecular Weight | 246.26 g/mol |
| Exact Mass | 246.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 5'-Formyl-2'-hydroxy-4'-methoxy-(E,E)-sorbophenone |
| 5'-Formyl-2'-hydroxy-4'-methoxysorbophenone, trans,trans- |
| 5-((2E,4E)-Hexa-2,4-dienoyl)-4-hydroxy-2-methoxybenzaldehyde |
| 4-Hydroxy-5-((2E,4E)-1-oxo-2,4-hexadienyl)-2-methoxybenzaldehyde |
| 4-Hydroxy-2-methoxy-5-((2E,4E)-1-oxo-2,4-hexadien-1-yl)benzaldehyde |
| Benzaldehyde, 4-hydroxy-2-methoxy-5-((2E,4E)-1-oxo-2,4-hexadien-1-yl)- |
| 51167-44-3 |
| UNII-8PM6LB7LQ3 |
| CHEMBL490516 |
| 5'-formyl-2'-hydroxyl-4'-methoxy-(E,E)-sorbophenone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.9735 | 97.35% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.9004 | 90.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3374 | 33.74% |
| OATP1B3 inhibitior | + | 0.9861 | 98.61% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6710 | 67.10% |
| P-glycoprotein inhibitior | - | 0.8346 | 83.46% |
| P-glycoprotein substrate | - | 0.8892 | 88.92% |
| CYP3A4 substrate | - | 0.5535 | 55.35% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.8493 | 84.93% |
| CYP3A4 inhibition | - | 0.7512 | 75.12% |
| CYP2C9 inhibition | - | 0.9426 | 94.26% |
| CYP2C19 inhibition | - | 0.6370 | 63.70% |
| CYP2D6 inhibition | - | 0.8881 | 88.81% |
| CYP1A2 inhibition | + | 0.5422 | 54.22% |
| CYP2C8 inhibition | - | 0.6614 | 66.14% |
| CYP inhibitory promiscuity | - | 0.7732 | 77.32% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6674 | 66.74% |
| Carcinogenicity (trinary) | Non-required | 0.7144 | 71.44% |
| Eye corrosion | - | 0.6082 | 60.82% |
| Eye irritation | + | 0.9616 | 96.16% |
| Skin irritation | + | 0.5745 | 57.45% |
| Skin corrosion | - | 0.9260 | 92.60% |
| Ames mutagenesis | - | 0.6678 | 66.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5339 | 53.39% |
| Micronuclear | + | 0.6133 | 61.33% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7107 | 71.07% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4810 | 48.10% |
| Acute Oral Toxicity (c) | III | 0.5121 | 51.21% |
| Estrogen receptor binding | + | 0.8857 | 88.57% |
| Androgen receptor binding | - | 0.6321 | 63.21% |
| Thyroid receptor binding | + | 0.6200 | 62.00% |
| Glucocorticoid receptor binding | + | 0.6979 | 69.79% |
| Aromatase binding | + | 0.8262 | 82.62% |
| PPAR gamma | - | 0.5646 | 56.46% |
| Honey bee toxicity | - | 0.8937 | 89.37% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9650 | 96.50% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.68% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.46% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.39% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.33% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.67% | 95.50% |
| CHEMBL3194 | P02766 | Transthyretin | 90.94% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.38% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.84% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.04% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.74% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.89% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.38% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44566277 |
| LOTUS | LTS0147925 |
| wikiData | Q77501622 |