4-Hydroxy-3,5-bis(3-hydroxy-3-methylbutyl)benzoic acid
| Internal ID | 52a22177-a8fb-4eb9-9e8d-3505e0238dff |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 4-hydroxy-3,5-bis(3-hydroxy-3-methylbutyl)benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O5/c1-16(2,21)7-5-11-9-13(15(19)20)10-12(14(11)18)6-8-17(3,4)22/h9-10,18,21-22H,5-8H2,1-4H3,(H,19,20) |
| InChI Key | QAIAOJWYLOSDMU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26O5 |
| Molecular Weight | 310.40 g/mol |
| Exact Mass | 310.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.5684 | 56.84% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.9265 | 92.65% |
| OATP2B1 inhibitior | - | 0.7132 | 71.32% |
| OATP1B1 inhibitior | + | 0.8518 | 85.18% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8881 | 88.81% |
| P-glycoprotein inhibitior | - | 0.8745 | 87.45% |
| P-glycoprotein substrate | - | 0.9354 | 93.54% |
| CYP3A4 substrate | - | 0.6856 | 68.56% |
| CYP2C9 substrate | - | 0.8008 | 80.08% |
| CYP2D6 substrate | - | 0.8656 | 86.56% |
| CYP3A4 inhibition | - | 0.8458 | 84.58% |
| CYP2C9 inhibition | - | 0.8115 | 81.15% |
| CYP2C19 inhibition | - | 0.9248 | 92.48% |
| CYP2D6 inhibition | - | 0.9367 | 93.67% |
| CYP1A2 inhibition | - | 0.6900 | 69.00% |
| CYP2C8 inhibition | - | 0.8164 | 81.64% |
| CYP inhibitory promiscuity | - | 0.9350 | 93.50% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7327 | 73.27% |
| Carcinogenicity (trinary) | Non-required | 0.7198 | 71.98% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | + | 0.9126 | 91.26% |
| Skin irritation | - | 0.5724 | 57.24% |
| Skin corrosion | - | 0.8987 | 89.87% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6290 | 62.90% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.5642 | 56.42% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7100 | 71.00% |
| Acute Oral Toxicity (c) | III | 0.7450 | 74.50% |
| Estrogen receptor binding | + | 0.7574 | 75.74% |
| Androgen receptor binding | + | 0.5794 | 57.94% |
| Thyroid receptor binding | + | 0.5308 | 53.08% |
| Glucocorticoid receptor binding | + | 0.6371 | 63.71% |
| Aromatase binding | - | 0.5684 | 56.84% |
| PPAR gamma | + | 0.6260 | 62.60% |
| Honey bee toxicity | - | 0.9766 | 97.66% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9882 | 98.82% |
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 | 94.05% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.17% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.64% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.48% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.26% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.17% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.58% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.89% | 96.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.97% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.03% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.49% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162883120 |
| LOTUS | LTS0014057 |
| wikiData | Q105217412 |