2-Hydroxy-4-methoxy-6-pentylbenzoic acid
| Internal ID | 7888f080-86b3-4dae-acc9-7a0e2b6b0f4c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | 2-hydroxy-4-methoxy-6-pentylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H18O4/c1-3-4-5-6-9-7-10(17-2)8-11(14)12(9)13(15)16/h7-8,14H,3-6H2,1-2H3,(H,15,16) |
| InChI Key | JWSADSZPLGCVPA-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H18O4 |
| Molecular Weight | 238.28 g/mol |
| Exact Mass | 238.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 2.83 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| 52189-68-1 |
| 4-O-methylolivetolcarboxylic acid |
| SCHEMBL23202636 |
| DTXSID50563610 |
| CHEBI:144166 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9512 | 95.12% |
| Caco-2 | + | 0.9346 | 93.46% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8744 | 87.44% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.9154 | 91.54% |
| OATP1B3 inhibitior | + | 0.9332 | 93.32% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8647 | 86.47% |
| P-glycoprotein inhibitior | - | 0.9188 | 91.88% |
| P-glycoprotein substrate | - | 0.8625 | 86.25% |
| CYP3A4 substrate | - | 0.6008 | 60.08% |
| CYP2C9 substrate | - | 0.6382 | 63.82% |
| CYP2D6 substrate | - | 0.8752 | 87.52% |
| CYP3A4 inhibition | - | 0.5905 | 59.05% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.5605 | 56.05% |
| CYP2D6 inhibition | - | 0.7481 | 74.81% |
| CYP1A2 inhibition | - | 0.5598 | 55.98% |
| CYP2C8 inhibition | + | 0.5955 | 59.55% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7434 | 74.34% |
| Carcinogenicity (trinary) | Non-required | 0.7566 | 75.66% |
| Eye corrosion | - | 0.9619 | 96.19% |
| Eye irritation | + | 0.8761 | 87.61% |
| Skin irritation | - | 0.6488 | 64.88% |
| Skin corrosion | - | 0.8961 | 89.61% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5162 | 51.62% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5949 | 59.49% |
| skin sensitisation | + | 0.4731 | 47.31% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.5164 | 51.64% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6394 | 63.94% |
| Acute Oral Toxicity (c) | II | 0.5621 | 56.21% |
| Estrogen receptor binding | + | 0.7158 | 71.58% |
| Androgen receptor binding | + | 0.6330 | 63.30% |
| Thyroid receptor binding | - | 0.5521 | 55.21% |
| Glucocorticoid receptor binding | + | 0.7634 | 76.34% |
| Aromatase binding | - | 0.4894 | 48.94% |
| PPAR gamma | + | 0.8689 | 86.89% |
| Honey bee toxicity | - | 0.9813 | 98.13% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5240 | 52.40% |
| Fish aquatic toxicity | + | 0.9927 | 99.27% |
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 | 95.73% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.60% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.38% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.96% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.37% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.59% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.63% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.97% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.44% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.63% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.59% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 82.22% | 90.71% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.94% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.13% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.56% | 93.31% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.54% | 94.42% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.53% | 95.50% |
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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| PubChem | 14749100 |
| LOTUS | LTS0194122 |
| wikiData | Q82448085 |