5-(3'-Methyl-2'-butenyl)-2-hydroxy-3-methoxy-4-methylbenzoic acid
| Internal ID | 3053bf69-be40-41b0-a18b-be54999898c6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > M-methoxybenzoic acids and derivatives |
| IUPAC Name | 2-hydroxy-3-methoxy-4-methyl-5-(3-methylbut-2-enyl)benzoic acid |
| SMILES (Canonical) | CC1=C(C(=C(C=C1CC=C(C)C)C(=O)O)O)OC |
| SMILES (Isomeric) | CC1=C(C(=C(C=C1CC=C(C)C)C(=O)O)O)OC |
| InChI | InChI=1S/C14H18O4/c1-8(2)5-6-10-7-11(14(16)17)12(15)13(18-4)9(10)3/h5,7,15H,6H2,1-4H3,(H,16,17) |
| InChI Key | YDKJPCIHBDXAFA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H18O4 |
| Molecular Weight | 250.29 g/mol |
| Exact Mass | 250.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEBI:203233 |
| 2-hydroxy-3-methoxy-4-methyl-5-(3-methylbut-2-enyl)benzoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9813 | 98.13% |
| Caco-2 | + | 0.7699 | 76.99% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7101 | 71.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8764 | 87.64% |
| OATP1B3 inhibitior | + | 0.9111 | 91.11% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7559 | 75.59% |
| P-glycoprotein inhibitior | - | 0.9150 | 91.50% |
| P-glycoprotein substrate | - | 0.9206 | 92.06% |
| CYP3A4 substrate | - | 0.6279 | 62.79% |
| CYP2C9 substrate | - | 0.6274 | 62.74% |
| CYP2D6 substrate | - | 0.8755 | 87.55% |
| CYP3A4 inhibition | - | 0.8340 | 83.40% |
| CYP2C9 inhibition | + | 0.6518 | 65.18% |
| CYP2C19 inhibition | + | 0.7378 | 73.78% |
| CYP2D6 inhibition | - | 0.7685 | 76.85% |
| CYP1A2 inhibition | - | 0.5597 | 55.97% |
| CYP2C8 inhibition | - | 0.7611 | 76.11% |
| CYP inhibitory promiscuity | + | 0.5692 | 56.92% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7423 | 74.23% |
| Carcinogenicity (trinary) | Non-required | 0.7207 | 72.07% |
| Eye corrosion | - | 0.9645 | 96.45% |
| Eye irritation | + | 0.9899 | 98.99% |
| Skin irritation | - | 0.6630 | 66.30% |
| Skin corrosion | - | 0.9616 | 96.16% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6410 | 64.10% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.6128 | 61.28% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7773 | 77.73% |
| Acute Oral Toxicity (c) | III | 0.5656 | 56.56% |
| Estrogen receptor binding | + | 0.7343 | 73.43% |
| Androgen receptor binding | - | 0.6957 | 69.57% |
| Thyroid receptor binding | - | 0.6333 | 63.33% |
| Glucocorticoid receptor binding | + | 0.6334 | 63.34% |
| Aromatase binding | - | 0.6114 | 61.14% |
| PPAR gamma | + | 0.7002 | 70.02% |
| Honey bee toxicity | - | 0.9372 | 93.72% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8800 | 88.00% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 | 95.01% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.17% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.42% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.38% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.14% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.49% | 93.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.66% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.20% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.97% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.48% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.20% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.07% | 85.14% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.33% | 94.42% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.17% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.07% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 56834042 |
| LOTUS | LTS0017716 |
| wikiData | Q77376290 |