Methyl 3,4,5-trimethoxy-2-(2,3,4-trimethoxy-6-methoxycarbonyl-phenyl)benzoate
| Internal ID | f04d8b65-b3a6-44cb-8364-e78298b23542 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | methyl 3,4,5-trimethoxy-2-(2,3,4-trimethoxy-6-methoxycarbonylphenyl)benzoate |
| SMILES (Canonical) | COC1=C(C(=C(C(=C1)C(=O)OC)C2=C(C(=C(C=C2C(=O)OC)OC)OC)OC)OC)OC |
| SMILES (Isomeric) | COC1=C(C(=C(C(=C1)C(=O)OC)C2=C(C(=C(C=C2C(=O)OC)OC)OC)OC)OC)OC |
| InChI | InChI=1S/C22H26O10/c1-25-13-9-11(21(23)31-7)15(19(29-5)17(13)27-3)16-12(22(24)32-8)10-14(26-2)18(28-4)20(16)30-6/h9-10H,1-8H3 |
| InChI Key | FSANLGQKDIOZJU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H26O10 |
| Molecular Weight | 450.40 g/mol |
| Exact Mass | 450.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| methyl 3,4,5-trimethoxy-2-(2,3,4-trimethoxy-6-methoxycarbonyl-phenyl)benzoate |
| dimethyl-4,4',5,5',6,6'-hexamethoxydiphenate |
| 2,2',3,3',4,4'-Tetramethoxy-6,6'-biphenyldicarboxylic acid, dimethyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | + | 0.7859 | 78.59% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8979 | 89.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9228 | 92.28% |
| OATP1B3 inhibitior | + | 0.8961 | 89.61% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8005 | 80.05% |
| P-glycoprotein inhibitior | + | 0.6106 | 61.06% |
| P-glycoprotein substrate | - | 0.9518 | 95.18% |
| CYP3A4 substrate | - | 0.6117 | 61.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7841 | 78.41% |
| CYP3A4 inhibition | - | 0.8369 | 83.69% |
| CYP2C9 inhibition | - | 0.8972 | 89.72% |
| CYP2C19 inhibition | - | 0.7380 | 73.80% |
| CYP2D6 inhibition | - | 0.9644 | 96.44% |
| CYP1A2 inhibition | + | 0.7914 | 79.14% |
| CYP2C8 inhibition | - | 0.5617 | 56.17% |
| CYP inhibitory promiscuity | - | 0.5243 | 52.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7117 | 71.17% |
| Carcinogenicity (trinary) | Non-required | 0.5363 | 53.63% |
| Eye corrosion | - | 0.9776 | 97.76% |
| Eye irritation | + | 0.7010 | 70.10% |
| Skin irritation | - | 0.8827 | 88.27% |
| Skin corrosion | - | 0.9812 | 98.12% |
| Ames mutagenesis | - | 0.7437 | 74.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3945 | 39.45% |
| Micronuclear | + | 0.5907 | 59.07% |
| Hepatotoxicity | + | 0.5242 | 52.42% |
| skin sensitisation | - | 0.9647 | 96.47% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.5836 | 58.36% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4670 | 46.70% |
| Acute Oral Toxicity (c) | III | 0.5637 | 56.37% |
| Estrogen receptor binding | + | 0.8262 | 82.62% |
| Androgen receptor binding | - | 0.6376 | 63.76% |
| Thyroid receptor binding | + | 0.6481 | 64.81% |
| Glucocorticoid receptor binding | + | 0.7072 | 70.72% |
| Aromatase binding | + | 0.5470 | 54.70% |
| PPAR gamma | + | 0.6448 | 64.48% |
| Honey bee toxicity | - | 0.9620 | 96.20% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.77% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.60% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.87% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.74% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.35% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.84% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.56% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.15% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.04% | 86.33% |
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