2-[4-(3,5-Dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol
| Internal ID | 52f9d6bd-4788-4691-a06b-1711f78b2f90 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | 2-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H18O12/c25-9-1-10(26)3-12(2-9)35-23-17(31)6-13(7-18(23)32)36-24-19(33)8-16(30)21(22(24)34)20-14(28)4-11(27)5-15(20)29/h1-8,25-34H |
| InChI Key | VTBQKSWMUISYLO-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C24H18O12 |
| Molecular Weight | 498.40 g/mol |
| Exact Mass | 498.07982601 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-[4-(3,5-Dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2-4-35-dihydroxyphenoxy-35-dihydroxyphenoxy-4-246-trihydroxyphenylbenzene-135-triol.jpg "2D Structure of 2-[4-(3,5-Dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9579 | 95.79% |
| Caco-2 | - | 0.8104 | 81.04% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7396 | 73.96% |
| OATP2B1 inhibitior | + | 0.5751 | 57.51% |
| OATP1B1 inhibitior | + | 0.8892 | 88.92% |
| OATP1B3 inhibitior | + | 0.8235 | 82.35% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8810 | 88.10% |
| P-glycoprotein inhibitior | + | 0.6246 | 62.46% |
| P-glycoprotein substrate | - | 0.9756 | 97.56% |
| CYP3A4 substrate | - | 0.6001 | 60.01% |
| CYP2C9 substrate | - | 0.7801 | 78.01% |
| CYP2D6 substrate | - | 0.6608 | 66.08% |
| CYP3A4 inhibition | - | 0.7266 | 72.66% |
| CYP2C9 inhibition | + | 0.8290 | 82.90% |
| CYP2C19 inhibition | + | 0.6803 | 68.03% |
| CYP2D6 inhibition | - | 0.9244 | 92.44% |
| CYP1A2 inhibition | + | 0.7598 | 75.98% |
| CYP2C8 inhibition | + | 0.5864 | 58.64% |
| CYP inhibitory promiscuity | + | 0.8604 | 86.04% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7723 | 77.23% |
| Carcinogenicity (trinary) | Non-required | 0.5801 | 58.01% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | + | 0.6650 | 66.50% |
| Skin irritation | - | 0.5274 | 52.74% |
| Skin corrosion | - | 0.8593 | 85.93% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8314 | 83.14% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | + | 0.5627 | 56.27% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5232 | 52.32% |
| Acute Oral Toxicity (c) | III | 0.8507 | 85.07% |
| Estrogen receptor binding | + | 0.8535 | 85.35% |
| Androgen receptor binding | + | 0.5569 | 55.69% |
| Thyroid receptor binding | + | 0.6650 | 66.50% |
| Glucocorticoid receptor binding | + | 0.7329 | 73.29% |
| Aromatase binding | + | 0.6924 | 69.24% |
| PPAR gamma | + | 0.8036 | 80.36% |
| Honey bee toxicity | - | 0.7632 | 76.32% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9691 | 96.91% |
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 | 98.04% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.75% | 99.15% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 92.36% | 96.12% |
| CHEMBL3194 | P02766 | Transthyretin | 91.89% | 90.71% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 89.40% | 92.68% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.17% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.64% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.30% | 99.17% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 82.02% | 91.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162976759 |
| LOTUS | LTS0009060 |
| wikiData | Q104666923 |