5-Hexa-2,4-dienoyl-4-hydroxy-2-methoxybenzoic acid
| Internal ID | 412982b8-83a8-451d-a877-35e30026b139 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > O-methoxybenzoic acids and derivatives |
| IUPAC Name | 5-hexa-2,4-dienoyl-4-hydroxy-2-methoxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H14O5/c1-3-4-5-6-11(15)9-7-10(14(17)18)13(19-2)8-12(9)16/h3-8,16H,1-2H3,(H,17,18) |
| InChI Key | YUSQNPUACBIUPR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H14O5 |
| Molecular Weight | 262.26 g/mol |
| Exact Mass | 262.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9787 | 97.87% |
| Caco-2 | + | 0.8685 | 86.85% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8910 | 89.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9049 | 90.49% |
| OATP1B3 inhibitior | + | 0.9666 | 96.66% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8783 | 87.83% |
| P-glycoprotein inhibitior | - | 0.8433 | 84.33% |
| P-glycoprotein substrate | - | 0.9373 | 93.73% |
| CYP3A4 substrate | - | 0.6449 | 64.49% |
| CYP2C9 substrate | - | 0.6032 | 60.32% |
| CYP2D6 substrate | - | 0.8857 | 88.57% |
| CYP3A4 inhibition | - | 0.8889 | 88.89% |
| CYP2C9 inhibition | - | 0.7030 | 70.30% |
| CYP2C19 inhibition | - | 0.7538 | 75.38% |
| CYP2D6 inhibition | - | 0.9032 | 90.32% |
| CYP1A2 inhibition | - | 0.7890 | 78.90% |
| CYP2C8 inhibition | - | 0.6713 | 67.13% |
| CYP inhibitory promiscuity | - | 0.8650 | 86.50% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6316 | 63.16% |
| Carcinogenicity (trinary) | Non-required | 0.7079 | 70.79% |
| Eye corrosion | - | 0.8409 | 84.09% |
| Eye irritation | + | 0.9491 | 94.91% |
| Skin irritation | - | 0.5201 | 52.01% |
| Skin corrosion | - | 0.9214 | 92.14% |
| Ames mutagenesis | - | 0.6878 | 68.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6830 | 68.30% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8140 | 81.40% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5647 | 56.47% |
| Acute Oral Toxicity (c) | II | 0.5840 | 58.40% |
| Estrogen receptor binding | + | 0.8811 | 88.11% |
| Androgen receptor binding | - | 0.6812 | 68.12% |
| Thyroid receptor binding | + | 0.6369 | 63.69% |
| Glucocorticoid receptor binding | + | 0.8300 | 83.00% |
| Aromatase binding | + | 0.8387 | 83.87% |
| PPAR gamma | + | 0.5702 | 57.02% |
| Honey bee toxicity | - | 0.9046 | 90.46% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9820 | 98.20% |
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 | 92.51% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.18% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.83% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 91.64% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.01% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.82% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.86% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.71% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.63% | 90.20% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.44% | 94.42% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.36% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.29% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162934005 |
| LOTUS | LTS0106804 |
| wikiData | Q104202111 |