4-Hydroxy-3-(3-methylbut-3-en-1-ynyl)benzoic acid
| Internal ID | 8865853f-be82-48c2-8c8c-41c2f9c38f3d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 4-hydroxy-3-(3-methylbut-3-en-1-ynyl)benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H10O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h5-7,13H,1H2,2H3,(H,14,15) |
| InChI Key | HFSFSKBQIGXUEY-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C12H10O3 |
| Molecular Weight | 202.21 g/mol |
| Exact Mass | 202.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | - | 0.7532 | 75.32% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8972 | 89.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9566 | 95.66% |
| OATP1B3 inhibitior | + | 0.9557 | 95.57% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9440 | 94.40% |
| P-glycoprotein inhibitior | - | 0.9645 | 96.45% |
| P-glycoprotein substrate | - | 0.9390 | 93.90% |
| CYP3A4 substrate | - | 0.6697 | 66.97% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.8797 | 87.97% |
| CYP3A4 inhibition | - | 0.6798 | 67.98% |
| CYP2C9 inhibition | + | 0.5556 | 55.56% |
| CYP2C19 inhibition | + | 0.5721 | 57.21% |
| CYP2D6 inhibition | - | 0.9048 | 90.48% |
| CYP1A2 inhibition | - | 0.5673 | 56.73% |
| CYP2C8 inhibition | + | 0.4541 | 45.41% |
| CYP inhibitory promiscuity | + | 0.5221 | 52.21% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6156 | 61.56% |
| Carcinogenicity (trinary) | Non-required | 0.6544 | 65.44% |
| Eye corrosion | - | 0.7327 | 73.27% |
| Eye irritation | + | 0.9467 | 94.67% |
| Skin irritation | + | 0.6863 | 68.63% |
| Skin corrosion | - | 0.7033 | 70.33% |
| Ames mutagenesis | - | 0.7644 | 76.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8584 | 85.84% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | + | 0.8166 | 81.66% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6920 | 69.20% |
| Acute Oral Toxicity (c) | III | 0.5789 | 57.89% |
| Estrogen receptor binding | - | 0.6456 | 64.56% |
| Androgen receptor binding | + | 0.5947 | 59.47% |
| Thyroid receptor binding | - | 0.5465 | 54.65% |
| Glucocorticoid receptor binding | - | 0.4641 | 46.41% |
| Aromatase binding | - | 0.4841 | 48.41% |
| PPAR gamma | - | 0.6567 | 65.67% |
| Honey bee toxicity | - | 0.9401 | 94.01% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.9000 | 90.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.00% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.81% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.96% | 94.42% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.81% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 89.77% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.24% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.22% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.20% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.69% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.25% | 94.73% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 80.29% | 95.71% |
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 | 14394291 |
| LOTUS | LTS0169589 |
| wikiData | Q105027507 |