[2-[3,4-Dihydroxy-5-(2,3,4-trihydroxyphenoxy)benzoyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate
| Internal ID | be7eb7fa-fe5e-4266-8636-cdfa27c1bdd7 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [2-[3,4-dihydroxy-5-(2,3,4-trihydroxyphenoxy)benzoyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1=CC(=C(C(=C1O)O)O)OC2=CC(=CC(=C2O)O)C(=O)OC3C(C(C(C(O3)CO)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C(=C1O)O)O)OC2=CC(=CC(=C2O)O)C(=O)OC3C(C(C(C(O3)CO)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O |
| InChI | InChI=1S/C33H28O21/c34-9-21-27(46)28(52-30(47)10-3-14(36)22(41)15(37)4-10)29(53-31(48)11-5-16(38)23(42)17(39)6-11)33(51-21)54-32(49)12-7-18(40)24(43)20(8-12)50-19-2-1-13(35)25(44)26(19)45/h1-8,21,27-29,33-46H,9H2 |
| InChI Key | RHKFRJASWOWCCU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H28O21 |
| Molecular Weight | 760.60 g/mol |
| Exact Mass | 760.11230790 g/mol |
| Topological Polar Surface Area (TPSA) | 360.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 0.93 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [2-[3,4-Dihydroxy-5-(2,3,4-trihydroxyphenoxy)benzoyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/6ef38c10-87d8-11ee-8ed4-e3af58e02b2b.jpg "2D Structure of [2-[3,4-Dihydroxy-5-(2,3,4-trihydroxyphenoxy)benzoyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6228 | 62.28% |
| Caco-2 | - | 0.8917 | 89.17% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6241 | 62.41% |
| OATP2B1 inhibitior | - | 0.5675 | 56.75% |
| OATP1B1 inhibitior | - | 0.3245 | 32.45% |
| OATP1B3 inhibitior | - | 0.2667 | 26.67% |
| MATE1 inhibitior | - | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.7008 | 70.08% |
| P-glycoprotein inhibitior | + | 0.7042 | 70.42% |
| P-glycoprotein substrate | - | 0.8714 | 87.14% |
| CYP3A4 substrate | + | 0.5698 | 56.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8424 | 84.24% |
| CYP3A4 inhibition | - | 0.8904 | 89.04% |
| CYP2C9 inhibition | - | 0.8976 | 89.76% |
| CYP2C19 inhibition | - | 0.9279 | 92.79% |
| CYP2D6 inhibition | - | 0.9651 | 96.51% |
| CYP1A2 inhibition | - | 0.9449 | 94.49% |
| CYP2C8 inhibition | + | 0.6818 | 68.18% |
| CYP inhibitory promiscuity | - | 0.8792 | 87.92% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7685 | 76.85% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.8809 | 88.09% |
| Skin irritation | - | 0.8425 | 84.25% |
| Skin corrosion | - | 0.9656 | 96.56% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8418 | 84.18% |
| Micronuclear | + | 0.6033 | 60.33% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8328 | 83.28% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8838 | 88.38% |
| Acute Oral Toxicity (c) | III | 0.6882 | 68.82% |
| Estrogen receptor binding | + | 0.7451 | 74.51% |
| Androgen receptor binding | + | 0.7377 | 73.77% |
| Thyroid receptor binding | - | 0.4898 | 48.98% |
| Glucocorticoid receptor binding | - | 0.4850 | 48.50% |
| Aromatase binding | - | 0.5315 | 53.15% |
| PPAR gamma | + | 0.6927 | 69.27% |
| Honey bee toxicity | - | 0.8685 | 86.85% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8414 | 84.14% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.31% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 96.37% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.58% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.43% | 99.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.49% | 83.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.27% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.14% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.46% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.40% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.30% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.01% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.42% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.75% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.69% | 98.95% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 83.43% | 97.53% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.53% | 96.21% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.40% | 95.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.40% | 95.89% |
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 | 85067422 |
| LOTUS | LTS0112301 |
| wikiData | Q105236445 |