(2E,4E)-5-(3-Hydroxy-2-(hydroxymethyl)phenyl)penta-2,4-dienoic acid
| Internal ID | cf19335e-0e34-42fa-94c6-7c823b198372 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyl alcohols |
| IUPAC Name | (2E,4E)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]penta-2,4-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H12O4/c13-8-10-9(5-3-6-11(10)14)4-1-2-7-12(15)16/h1-7,13-14H,8H2,(H,15,16)/b4-1+,7-2+ |
| InChI Key | NSPBQWWJVCMMMM-BQJQTIKASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H12O4 |
| Molecular Weight | 220.22 g/mol |
| Exact Mass | 220.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| (2E,4E)-5-(3-Hydroxy-2-(hydroxymethyl)phenyl)penta-2,4-dienoate |
| (2E,4E)-5-[3-Hydroxy-2-(hydroxymethyl)phenyl]penta-2,4-dienoate |
| (2E,4E)-5-(3-Hydroxy-2-(hydroxymethyl)phenyl)penta-2,4-dienoic acid |
| RefChem:68772 |
| CHEBI:220559 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9712 | 97.12% |
| Caco-2 | + | 0.8016 | 80.16% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7875 | 78.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9108 | 91.08% |
| OATP1B3 inhibitior | + | 0.9658 | 96.58% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8838 | 88.38% |
| BSEP inhibitior | - | 0.7543 | 75.43% |
| P-glycoprotein inhibitior | - | 0.9853 | 98.53% |
| P-glycoprotein substrate | - | 0.9087 | 90.87% |
| CYP3A4 substrate | - | 0.6216 | 62.16% |
| CYP2C9 substrate | - | 0.7925 | 79.25% |
| CYP2D6 substrate | - | 0.8809 | 88.09% |
| CYP3A4 inhibition | - | 0.7755 | 77.55% |
| CYP2C9 inhibition | - | 0.8931 | 89.31% |
| CYP2C19 inhibition | - | 0.8152 | 81.52% |
| CYP2D6 inhibition | - | 0.9616 | 96.16% |
| CYP1A2 inhibition | - | 0.8199 | 81.99% |
| CYP2C8 inhibition | - | 0.7589 | 75.89% |
| CYP inhibitory promiscuity | - | 0.7830 | 78.30% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8187 | 81.87% |
| Carcinogenicity (trinary) | Non-required | 0.8197 | 81.97% |
| Eye corrosion | - | 0.9661 | 96.61% |
| Eye irritation | + | 0.9687 | 96.87% |
| Skin irritation | + | 0.6163 | 61.63% |
| Skin corrosion | - | 0.9669 | 96.69% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8165 | 81.65% |
| Micronuclear | + | 0.5033 | 50.33% |
| Hepatotoxicity | - | 0.5322 | 53.22% |
| skin sensitisation | + | 0.7932 | 79.32% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6584 | 65.84% |
| Acute Oral Toxicity (c) | III | 0.6703 | 67.03% |
| Estrogen receptor binding | + | 0.5495 | 54.95% |
| Androgen receptor binding | - | 0.7594 | 75.94% |
| Thyroid receptor binding | - | 0.5478 | 54.78% |
| Glucocorticoid receptor binding | - | 0.5951 | 59.51% |
| Aromatase binding | + | 0.7575 | 75.75% |
| PPAR gamma | + | 0.8495 | 84.95% |
| Honey bee toxicity | - | 0.9669 | 96.69% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9480 | 94.80% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.83% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.62% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.39% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.39% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.82% | 91.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.17% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 82.07% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.64% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.57% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.11% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.00% | 89.00% |
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 | 139591658 |
| LOTUS | LTS0169301 |
| wikiData | Q105185181 |