2-Hydroxy-4-[3-(hydroxymethyl)-2,4-dimethoxy-6-methylbenzoyl]oxy-3,6-dimethylbenzoic acid
| Internal ID | 5ab98095-636f-4ddf-90b1-1c2b8a108df1 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 2-hydroxy-4-[3-(hydroxymethyl)-2,4-dimethoxy-6-methylbenzoyl]oxy-3,6-dimethylbenzoic acid |
| SMILES (Canonical) | CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)CO)OC |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)CO)OC |
| InChI | InChI=1S/C20H22O8/c1-9-6-13(11(3)17(22)15(9)19(23)24)28-20(25)16-10(2)7-14(26-4)12(8-21)18(16)27-5/h6-7,21-22H,8H2,1-5H3,(H,23,24) |
| InChI Key | JCGQYFWURNBHOJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O8 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-Hydroxy-4-[3-(hydroxymethyl)-2,4-dimethoxy-6-methylbenzoyl]oxy-3,6-dimethylbenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-hydroxy-4-3-hydroxymethyl-24-dimethoxy-6-methylbenzoyloxy-36-dimethylbenzoic-acid.jpg "2D Structure of 2-Hydroxy-4-[3-(hydroxymethyl)-2,4-dimethoxy-6-methylbenzoyl]oxy-3,6-dimethylbenzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9246 | 92.46% |
| Caco-2 | + | 0.6757 | 67.57% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8521 | 85.21% |
| OATP2B1 inhibitior | - | 0.7189 | 71.89% |
| OATP1B1 inhibitior | + | 0.8779 | 87.79% |
| OATP1B3 inhibitior | - | 0.3481 | 34.81% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6999 | 69.99% |
| P-glycoprotein inhibitior | - | 0.6118 | 61.18% |
| P-glycoprotein substrate | - | 0.7986 | 79.86% |
| CYP3A4 substrate | - | 0.5080 | 50.80% |
| CYP2C9 substrate | - | 0.6028 | 60.28% |
| CYP2D6 substrate | - | 0.8852 | 88.52% |
| CYP3A4 inhibition | - | 0.7241 | 72.41% |
| CYP2C9 inhibition | - | 0.6060 | 60.60% |
| CYP2C19 inhibition | - | 0.6555 | 65.55% |
| CYP2D6 inhibition | - | 0.9102 | 91.02% |
| CYP1A2 inhibition | - | 0.5846 | 58.46% |
| CYP2C8 inhibition | + | 0.5962 | 59.62% |
| CYP inhibitory promiscuity | - | 0.5672 | 56.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7903 | 79.03% |
| Carcinogenicity (trinary) | Non-required | 0.7806 | 78.06% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.5459 | 54.59% |
| Skin irritation | - | 0.8722 | 87.22% |
| Skin corrosion | - | 0.9727 | 97.27% |
| Ames mutagenesis | - | 0.5523 | 55.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4752 | 47.52% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5034 | 50.34% |
| skin sensitisation | - | 0.8643 | 86.43% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5275 | 52.75% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.9452 | 94.52% |
| Acute Oral Toxicity (c) | III | 0.6606 | 66.06% |
| Estrogen receptor binding | + | 0.8804 | 88.04% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5766 | 57.66% |
| Glucocorticoid receptor binding | + | 0.6182 | 61.82% |
| Aromatase binding | + | 0.7274 | 72.74% |
| PPAR gamma | + | 0.7185 | 71.85% |
| Honey bee toxicity | - | 0.8937 | 89.37% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9728 | 97.28% |
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 |
|---|---|---|---|---|
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.65% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.37% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.78% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.25% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.59% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.30% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.59% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.19% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 87.04% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.00% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.73% | 97.21% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.84% | 94.42% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.52% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.08% | 91.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.51% | 93.99% |
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 | 163074465 |
| LOTUS | LTS0137516 |
| wikiData | Q105124808 |