Vanillate
| Internal ID | e0b15f93-0ab8-4ab0-880d-4349ed943dda |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > M-methoxybenzoic acids and derivatives |
| IUPAC Name | 4-carboxy-2-methoxyphenolate |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C(=O)O)[O-] |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C(=O)O)[O-] |
| InChI | InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1 |
| InChI Key | WKOLLVMJNQIZCI-UHFFFAOYSA-M |
| Popularity | 21 references in papers |
| Molecular Formula | C8H7O4- |
| Molecular Weight | 167.14 g/mol |
| Exact Mass | 167.03443370 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 0.47 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 4-Hydroxy-3-methoxybenzoate |
| CHEBI:16632 |
| WKOLLVMJNQIZCI-UHFFFAOYSA-M |
| 4-Hydroxy-3-methoxybenzoic acidion |
| DB02130 |
| 6746-48-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9414 | 94.14% |
| Caco-2 | + | 0.5664 | 56.64% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.8770 | 87.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9559 | 95.59% |
| OATP1B3 inhibitior | + | 0.9772 | 97.72% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9681 | 96.81% |
| P-glycoprotein inhibitior | - | 0.9763 | 97.63% |
| P-glycoprotein substrate | - | 0.9587 | 95.87% |
| CYP3A4 substrate | - | 0.7257 | 72.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.9701 | 97.01% |
| CYP2C9 inhibition | - | 0.9293 | 92.93% |
| CYP2C19 inhibition | - | 0.8995 | 89.95% |
| CYP2D6 inhibition | - | 0.9648 | 96.48% |
| CYP1A2 inhibition | - | 0.8746 | 87.46% |
| CYP2C8 inhibition | + | 0.5259 | 52.59% |
| CYP inhibitory promiscuity | - | 0.9423 | 94.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6926 | 69.26% |
| Carcinogenicity (trinary) | Non-required | 0.6120 | 61.20% |
| Eye corrosion | + | 0.7014 | 70.14% |
| Eye irritation | + | 0.9972 | 99.72% |
| Skin irritation | + | 0.7717 | 77.17% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7960 | 79.60% |
| Micronuclear | + | 0.6088 | 60.88% |
| Hepatotoxicity | + | 0.5784 | 57.84% |
| skin sensitisation | - | 0.9206 | 92.06% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6380 | 63.80% |
| Acute Oral Toxicity (c) | III | 0.6224 | 62.24% |
| Estrogen receptor binding | - | 0.6042 | 60.42% |
| Androgen receptor binding | - | 0.8332 | 83.32% |
| Thyroid receptor binding | - | 0.8518 | 85.18% |
| Glucocorticoid receptor binding | - | 0.7957 | 79.57% |
| Aromatase binding | - | 0.8871 | 88.71% |
| PPAR gamma | - | 0.8803 | 88.03% |
| Honey bee toxicity | - | 0.9749 | 97.49% |
| Biodegradation | + | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.8652 | 86.52% |
| Fish aquatic toxicity | + | 0.8860 | 88.60% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.74% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.32% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.51% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 90.25% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.45% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.80% | 90.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.07% | 90.20% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.97% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.09% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.28% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.71% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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