4-(2'R,4'-dihydroxybutoxy)benzoic acid
| Internal ID | 1323c0c0-8c53-4c31-81df-ff858a0254bc |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids |
| IUPAC Name | 4-[(2R)-2,4-dihydroxybutoxy]benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O5/c12-6-5-9(13)7-16-10-3-1-8(2-4-10)11(14)15/h1-4,9,12-13H,5-7H2,(H,14,15)/t9-/m1/s1 |
| InChI Key | PHFKAOOIRVZKGJ-SECBINFHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H14O5 |
| Molecular Weight | 226.23 g/mol |
| Exact Mass | 226.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.51 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| 4-((2R)-2,4-dihydroxybutoxy)benzoic acid |
| 4-[(2R)-2,4-dihydroxybutoxy]benzoic acid |
| RefChem:96969 |
| CHEBI:218569 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8082 | 80.82% |
| Caco-2 | + | 0.6803 | 68.03% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8450 | 84.50% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.9626 | 96.26% |
| OATP1B3 inhibitior | + | 0.9252 | 92.52% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9354 | 93.54% |
| P-glycoprotein inhibitior | - | 0.9860 | 98.60% |
| P-glycoprotein substrate | - | 0.9390 | 93.90% |
| CYP3A4 substrate | - | 0.6602 | 66.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8057 | 80.57% |
| CYP3A4 inhibition | - | 0.8950 | 89.50% |
| CYP2C9 inhibition | - | 0.8673 | 86.73% |
| CYP2C19 inhibition | - | 0.8105 | 81.05% |
| CYP2D6 inhibition | - | 0.9483 | 94.83% |
| CYP1A2 inhibition | - | 0.8344 | 83.44% |
| CYP2C8 inhibition | - | 0.9002 | 90.02% |
| CYP inhibitory promiscuity | - | 0.8952 | 89.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6763 | 67.63% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | + | 0.8584 | 85.84% |
| Skin irritation | - | 0.7477 | 74.77% |
| Skin corrosion | - | 0.9689 | 96.89% |
| Ames mutagenesis | - | 0.9323 | 93.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7773 | 77.73% |
| Micronuclear | - | 0.8623 | 86.23% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8070 | 80.70% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5719 | 57.19% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5703 | 57.03% |
| Acute Oral Toxicity (c) | III | 0.7295 | 72.95% |
| Estrogen receptor binding | + | 0.7895 | 78.95% |
| Androgen receptor binding | - | 0.6861 | 68.61% |
| Thyroid receptor binding | - | 0.6425 | 64.25% |
| Glucocorticoid receptor binding | - | 0.5107 | 51.07% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7732 | 77.32% |
| Honey bee toxicity | - | 0.9576 | 95.76% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8750 | 87.50% |
| Fish aquatic toxicity | - | 0.5222 | 52.22% |
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 | 95.33% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.71% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.02% | 90.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.19% | 94.62% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 87.96% | 94.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.04% | 86.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.97% | 94.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.89% | 93.31% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.71% | 86.92% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.38% | 89.34% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.68% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.58% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.47% | 96.00% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.08% | 93.81% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.02% | 81.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.75% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.30% | 97.29% |
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 | 139591359 |
| LOTUS | LTS0008335 |
| wikiData | Q105208921 |