2-Hydroxy-4-methoxy-6-(4-methoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)benzoic acid
| Internal ID | 23dac2e8-2f99-4fdf-bd17-84cf212c9342 |
| 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-(4-methoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)benzoic acid |
| SMILES (Canonical) | CC1=C(C(=O)C=C(C1=O)OC)C2=C(C(=CC(=C2)OC)O)C(=O)O |
| SMILES (Isomeric) | CC1=C(C(=O)C=C(C1=O)OC)C2=C(C(=CC(=C2)OC)O)C(=O)O |
| InChI | InChI=1S/C16H14O7/c1-7-13(11(18)6-12(23-3)15(7)19)9-4-8(22-2)5-10(17)14(9)16(20)21/h4-6,17H,1-3H3,(H,20,21) |
| InChI Key | YQBGPKOVBZYWRB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H14O7 |
| Molecular Weight | 318.28 g/mol |
| Exact Mass | 318.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9731 | 97.31% |
| Caco-2 | + | 0.7547 | 75.47% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7562 | 75.62% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.9323 | 93.23% |
| OATP1B3 inhibitior | + | 0.8010 | 80.10% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7656 | 76.56% |
| P-glycoprotein inhibitior | - | 0.7969 | 79.69% |
| P-glycoprotein substrate | - | 0.9207 | 92.07% |
| CYP3A4 substrate | - | 0.5317 | 53.17% |
| CYP2C9 substrate | + | 0.5767 | 57.67% |
| CYP2D6 substrate | - | 0.8883 | 88.83% |
| CYP3A4 inhibition | - | 0.8402 | 84.02% |
| CYP2C9 inhibition | + | 0.5633 | 56.33% |
| CYP2C19 inhibition | + | 0.6278 | 62.78% |
| CYP2D6 inhibition | - | 0.8647 | 86.47% |
| CYP1A2 inhibition | - | 0.5429 | 54.29% |
| CYP2C8 inhibition | + | 0.4691 | 46.91% |
| CYP inhibitory promiscuity | + | 0.6253 | 62.53% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7776 | 77.76% |
| Carcinogenicity (trinary) | Non-required | 0.5096 | 50.96% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | + | 0.6160 | 61.60% |
| Skin irritation | - | 0.7358 | 73.58% |
| Skin corrosion | - | 0.9540 | 95.40% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6914 | 69.14% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7861 | 78.61% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6756 | 67.56% |
| Acute Oral Toxicity (c) | IV | 0.4159 | 41.59% |
| Estrogen receptor binding | + | 0.7858 | 78.58% |
| Androgen receptor binding | + | 0.5248 | 52.48% |
| Thyroid receptor binding | + | 0.5176 | 51.76% |
| Glucocorticoid receptor binding | + | 0.6456 | 64.56% |
| Aromatase binding | - | 0.5506 | 55.06% |
| PPAR gamma | + | 0.5902 | 59.02% |
| Honey bee toxicity | - | 0.8792 | 87.92% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.50% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.94% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.99% | 99.15% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.61% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.31% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.97% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.49% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.58% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.32% | 99.23% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.46% | 92.68% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.37% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 84.26% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.38% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.34% | 93.40% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.30% | 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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| There are no matching plants. |
| PubChem | 12301984 |
| LOTUS | LTS0274446 |
| wikiData | Q105352130 |