[3,4-Dihydroxy-5-[[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4-dimethoxybenzoate
| Internal ID | abccac2d-2624-45c9-9af2-ef64ee721bbd |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4-dimethoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H36O15/c1-36-16-7-5-15(9-19(16)38-3)25(34)40-12-28(35)13-41-27(24(28)33)39-11-20-21(30)22(31)23(32)26(43-20)42-17-6-4-14(10-29)8-18(17)37-2/h4-9,20-24,26-27,29-33,35H,10-13H2,1-3H3 |
| InChI Key | PFKLYYZITOBUKJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O15 |
| Molecular Weight | 612.60 g/mol |
| Exact Mass | 612.20542044 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -1.29 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of [3,4-Dihydroxy-5-[[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/b44b8950-85e1-11ee-8527-a9edbb078de1.jpg "2D Structure of [3,4-Dihydroxy-5-[[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4-dimethoxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6267 | 62.67% |
| Caco-2 | - | 0.8704 | 87.04% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6979 | 69.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8777 | 87.77% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5669 | 56.69% |
| P-glycoprotein inhibitior | + | 0.6221 | 62.21% |
| P-glycoprotein substrate | + | 0.5183 | 51.83% |
| CYP3A4 substrate | + | 0.6717 | 67.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8496 | 84.96% |
| CYP3A4 inhibition | - | 0.8873 | 88.73% |
| CYP2C9 inhibition | - | 0.8941 | 89.41% |
| CYP2C19 inhibition | - | 0.8797 | 87.97% |
| CYP2D6 inhibition | - | 0.9255 | 92.55% |
| CYP1A2 inhibition | - | 0.8699 | 86.99% |
| CYP2C8 inhibition | + | 0.8210 | 82.10% |
| CYP inhibitory promiscuity | - | 0.8341 | 83.41% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6298 | 62.98% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9275 | 92.75% |
| Skin irritation | - | 0.8388 | 83.88% |
| Skin corrosion | - | 0.9565 | 95.65% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7238 | 72.38% |
| Micronuclear | - | 0.5626 | 56.26% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | - | 0.8569 | 85.69% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8890 | 88.90% |
| Acute Oral Toxicity (c) | III | 0.6492 | 64.92% |
| Estrogen receptor binding | + | 0.8055 | 80.55% |
| Androgen receptor binding | + | 0.5293 | 52.93% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7255 | 72.55% |
| Aromatase binding | + | 0.6444 | 64.44% |
| PPAR gamma | + | 0.6925 | 69.25% |
| Honey bee toxicity | - | 0.8069 | 80.69% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6066 | 60.66% |
| Fish aquatic toxicity | + | 0.7407 | 74.07% |
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 | 97.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.10% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.34% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.81% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.77% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.10% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.96% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.73% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.50% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.69% | 98.95% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.82% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.11% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.09% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.58% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.53% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.85% | 96.00% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 82.90% | 96.69% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.67% | 96.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.60% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.40% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.33% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 81.21% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73804536 |
| LOTUS | LTS0272080 |
| wikiData | Q105207806 |