(2E,4E)-5-(2-formyl-3-hydroxyphenyl)penta-2,4-dienoic acid
| Internal ID | 5fe9e331-f5bd-40bd-a45e-fa835c65a7a1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes |
| IUPAC Name | (2E,4E)-5-(2-formyl-3-hydroxyphenyl)penta-2,4-dienoic acid |
| SMILES (Canonical) | C1=CC(=C(C(=C1)O)C=O)C=CC=CC(=O)O |
| SMILES (Isomeric) | C1=CC(=C(C(=C1)O)C=O)/C=C/C=C/C(=O)O |
| InChI | InChI=1S/C12H10O4/c13-8-10-9(5-3-6-11(10)14)4-1-2-7-12(15)16/h1-8,14H,(H,15,16)/b4-1+,7-2+ |
| InChI Key | VBJLDODJYBNMKG-BQJQTIKASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H10O4 |
| Molecular Weight | 218.20 g/mol |
| Exact Mass | 218.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| (2E,4E)-5-(2-ormyl-3-hydroxyphenyl)penta-2,4-dienoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9796 | 97.96% |
| Caco-2 | + | 0.8800 | 88.00% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8838 | 88.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9361 | 93.61% |
| OATP1B3 inhibitior | + | 0.9776 | 97.76% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6837 | 68.37% |
| P-glycoprotein inhibitior | - | 0.9823 | 98.23% |
| P-glycoprotein substrate | - | 0.9167 | 91.67% |
| CYP3A4 substrate | - | 0.6294 | 62.94% |
| CYP2C9 substrate | - | 0.6366 | 63.66% |
| CYP2D6 substrate | - | 0.8850 | 88.50% |
| CYP3A4 inhibition | - | 0.8733 | 87.33% |
| CYP2C9 inhibition | - | 0.6838 | 68.38% |
| CYP2C19 inhibition | - | 0.8320 | 83.20% |
| CYP2D6 inhibition | - | 0.9356 | 93.56% |
| CYP1A2 inhibition | - | 0.9579 | 95.79% |
| CYP2C8 inhibition | - | 0.7545 | 75.45% |
| CYP inhibitory promiscuity | - | 0.9258 | 92.58% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.6701 | 67.01% |
| Carcinogenicity (trinary) | Non-required | 0.7045 | 70.45% |
| Eye corrosion | - | 0.7858 | 78.58% |
| Eye irritation | + | 0.9956 | 99.56% |
| Skin irritation | + | 0.8491 | 84.91% |
| Skin corrosion | - | 0.9148 | 91.48% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8639 | 86.39% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | + | 0.7596 | 75.96% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5547 | 55.47% |
| Acute Oral Toxicity (c) | III | 0.5690 | 56.90% |
| Estrogen receptor binding | + | 0.7244 | 72.44% |
| Androgen receptor binding | - | 0.6557 | 65.57% |
| Thyroid receptor binding | - | 0.6136 | 61.36% |
| Glucocorticoid receptor binding | - | 0.5941 | 59.41% |
| Aromatase binding | + | 0.7375 | 73.75% |
| PPAR gamma | + | 0.8123 | 81.23% |
| Honey bee toxicity | - | 0.9611 | 96.11% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9868 | 98.68% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.17% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 96.41% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.66% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 85.12% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.11% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.70% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.51% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.13% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.96% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591657 |
| LOTUS | LTS0116348 |
| wikiData | Q105283279 |