4-Hydroxy-3,5-dimethoxybenzoate
| Internal ID | 5de65238-7838-427c-80c4-f0bfd016e641 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives |
| IUPAC Name | 4-carboxy-2,6-dimethoxyphenolate |
| SMILES (Canonical) | COC1=CC(=CC(=C1[O-])OC)C(=O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1[O-])OC)C(=O)O |
| InChI | InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)/p-1 |
| InChI Key | JMSVCTWVEWCHDZ-UHFFFAOYSA-M |
| Popularity | 3 references in papers |
| Molecular Formula | C9H9O5- |
| Molecular Weight | 197.16 g/mol |
| Exact Mass | 197.04499838 g/mol |
| Topological Polar Surface Area (TPSA) | 78.80 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 0.48 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 3,5-dimethoxy-4-oxidanyl-benzoate |
| 4-Hydroxy-3,5-dimethoxy-benzoic acid |
| CHEBI:132111 |
| c1409 |
| AKOS015888648 |
| A824548 |
| A829374 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9254 | 92.54% |
| Caco-2 | - | 0.6304 | 63.04% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8503 | 85.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9523 | 95.23% |
| OATP1B3 inhibitior | + | 0.9703 | 97.03% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9714 | 97.14% |
| P-glycoprotein inhibitior | - | 0.9443 | 94.43% |
| P-glycoprotein substrate | - | 0.9709 | 97.09% |
| CYP3A4 substrate | - | 0.7474 | 74.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.9550 | 95.50% |
| CYP2C9 inhibition | - | 0.9783 | 97.83% |
| CYP2C19 inhibition | - | 0.9004 | 90.04% |
| CYP2D6 inhibition | - | 0.9485 | 94.85% |
| CYP1A2 inhibition | - | 0.9046 | 90.46% |
| CYP2C8 inhibition | - | 0.8593 | 85.93% |
| CYP inhibitory promiscuity | - | 0.9280 | 92.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7009 | 70.09% |
| Carcinogenicity (trinary) | Non-required | 0.7013 | 70.13% |
| Eye corrosion | + | 0.5125 | 51.25% |
| Eye irritation | + | 0.9935 | 99.35% |
| Skin irritation | + | 0.6714 | 67.14% |
| Skin corrosion | - | 0.9620 | 96.20% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7861 | 78.61% |
| Micronuclear | + | 0.5907 | 59.07% |
| Hepatotoxicity | - | 0.5216 | 52.16% |
| skin sensitisation | - | 0.8820 | 88.20% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5637 | 56.37% |
| Acute Oral Toxicity (c) | II | 0.5190 | 51.90% |
| Estrogen receptor binding | - | 0.4948 | 49.48% |
| Androgen receptor binding | - | 0.7747 | 77.47% |
| Thyroid receptor binding | - | 0.7289 | 72.89% |
| Glucocorticoid receptor binding | - | 0.7387 | 73.87% |
| Aromatase binding | - | 0.8390 | 83.90% |
| PPAR gamma | - | 0.9173 | 91.73% |
| Honey bee toxicity | - | 0.9698 | 96.98% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.9000 | 90.00% |
| Fish aquatic toxicity | + | 0.8989 | 89.89% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.89% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.31% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.87% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.19% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.04% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.34% | 90.20% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.31% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.26% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.98% | 97.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.59% | 98.75% |
| CHEMBL3194 | P02766 | Transthyretin | 82.81% | 90.71% |
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compound!
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