4-[(2R)-2-hydroxybut-3-ynoxy]benzoic acid
| Internal ID | 755a76b2-f4b0-4251-be28-847baaaa83c8 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids |
| IUPAC Name | 4-[(2R)-2-hydroxybut-3-ynoxy]benzoic acid |
| SMILES (Canonical) | C#CC(COC1=CC=C(C=C1)C(=O)O)O |
| SMILES (Isomeric) | C#C[C@H](COC1=CC=C(C=C1)C(=O)O)O |
| InChI | InChI=1S/C11H10O4/c1-2-9(12)7-15-10-5-3-8(4-6-10)11(13)14/h1,3-6,9,12H,7H2,(H,13,14)/t9-/m1/s1 |
| InChI Key | BHYJLEDUCTYKHX-SECBINFHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H10O4 |
| Molecular Weight | 206.19 g/mol |
| Exact Mass | 206.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 0.76 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-[(2R)-2-hydroxybut-3-ynoxy]benzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4-2r-2-hydroxybut-3-ynoxybenzoic-acid.jpg "2D Structure of 4-[(2R)-2-hydroxybut-3-ynoxy]benzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9709 | 97.09% |
| Caco-2 | + | 0.7944 | 79.44% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.9003 | 90.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9554 | 95.54% |
| OATP1B3 inhibitior | + | 0.9152 | 91.52% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9284 | 92.84% |
| P-glycoprotein inhibitior | - | 0.9789 | 97.89% |
| P-glycoprotein substrate | - | 0.9639 | 96.39% |
| CYP3A4 substrate | - | 0.6719 | 67.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8285 | 82.85% |
| CYP3A4 inhibition | - | 0.9260 | 92.60% |
| CYP2C9 inhibition | - | 0.9623 | 96.23% |
| CYP2C19 inhibition | - | 0.9642 | 96.42% |
| CYP2D6 inhibition | - | 0.9653 | 96.53% |
| CYP1A2 inhibition | - | 0.9162 | 91.62% |
| CYP2C8 inhibition | - | 0.6456 | 64.56% |
| CYP inhibitory promiscuity | - | 0.8956 | 89.56% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7817 | 78.17% |
| Carcinogenicity (trinary) | Non-required | 0.6766 | 67.66% |
| Eye corrosion | - | 0.9329 | 93.29% |
| Eye irritation | + | 0.8452 | 84.52% |
| Skin irritation | + | 0.5087 | 50.87% |
| Skin corrosion | - | 0.8874 | 88.74% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8466 | 84.66% |
| Micronuclear | - | 0.5519 | 55.19% |
| Hepatotoxicity | - | 0.5026 | 50.26% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6708 | 67.08% |
| Acute Oral Toxicity (c) | III | 0.7897 | 78.97% |
| Estrogen receptor binding | - | 0.5103 | 51.03% |
| Androgen receptor binding | - | 0.6137 | 61.37% |
| Thyroid receptor binding | - | 0.7017 | 70.17% |
| Glucocorticoid receptor binding | - | 0.6970 | 69.70% |
| Aromatase binding | - | 0.5697 | 56.97% |
| PPAR gamma | + | 0.7828 | 78.28% |
| Honey bee toxicity | - | 0.9475 | 94.75% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7250 | 72.50% |
| Fish aquatic toxicity | + | 0.7251 | 72.51% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.09% | 99.17% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 93.61% | 92.51% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.43% | 90.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 92.67% | 94.97% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.27% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.08% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.15% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.10% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.29% | 89.34% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 82.49% | 93.81% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.75% | 95.50% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 81.69% | 95.71% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.65% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.81% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.80% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.06% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 26087938 |
| LOTUS | LTS0152447 |
| wikiData | Q104936314 |