2-[2,5-Dihydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]benzene-1,3,5-triol
| Internal ID | 639b63f0-12ca-466e-b996-199af41485ea |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | 2-[2,5-dihydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]benzene-1,3,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H14O10/c19-7-1-10(22)17(11(23)2-7)27-14-5-9(21)6-15(16(14)26)28-18-12(24)3-8(20)4-13(18)25/h1-6,19-26H |
| InChI Key | KHKZCWRYCNHRRM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H14O10 |
| Molecular Weight | 390.30 g/mol |
| Exact Mass | 390.05869664 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-[2,5-Dihydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]benzene-1,3,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2-25-dihydroxy-3-246-trihydroxyphenoxyphenoxybenzene-135-triol.jpg "2D Structure of 2-[2,5-Dihydroxy-3-(2,4,6-trihydroxyphenoxy)phenoxy]benzene-1,3,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9450 | 94.50% |
| Caco-2 | - | 0.6787 | 67.87% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6841 | 68.41% |
| OATP2B1 inhibitior | + | 0.5801 | 58.01% |
| OATP1B1 inhibitior | + | 0.9124 | 91.24% |
| OATP1B3 inhibitior | + | 0.8925 | 89.25% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7517 | 75.17% |
| P-glycoprotein inhibitior | - | 0.6463 | 64.63% |
| P-glycoprotein substrate | - | 0.9844 | 98.44% |
| CYP3A4 substrate | - | 0.6942 | 69.42% |
| CYP2C9 substrate | - | 0.7801 | 78.01% |
| CYP2D6 substrate | - | 0.6608 | 66.08% |
| CYP3A4 inhibition | - | 0.7446 | 74.46% |
| CYP2C9 inhibition | + | 0.7257 | 72.57% |
| CYP2C19 inhibition | + | 0.6181 | 61.81% |
| CYP2D6 inhibition | - | 0.9073 | 90.73% |
| CYP1A2 inhibition | + | 0.8257 | 82.57% |
| CYP2C8 inhibition | - | 0.5644 | 56.44% |
| CYP inhibitory promiscuity | + | 0.7961 | 79.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7723 | 77.23% |
| Carcinogenicity (trinary) | Non-required | 0.5985 | 59.85% |
| Eye corrosion | - | 0.9652 | 96.52% |
| Eye irritation | + | 0.9196 | 91.96% |
| Skin irritation | + | 0.5402 | 54.02% |
| Skin corrosion | - | 0.8301 | 83.01% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4402 | 44.02% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5697 | 56.97% |
| skin sensitisation | + | 0.7509 | 75.09% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5914 | 59.14% |
| Acute Oral Toxicity (c) | III | 0.8894 | 88.94% |
| Estrogen receptor binding | + | 0.7394 | 73.94% |
| Androgen receptor binding | + | 0.5482 | 54.82% |
| Thyroid receptor binding | + | 0.7622 | 76.22% |
| Glucocorticoid receptor binding | + | 0.7710 | 77.10% |
| Aromatase binding | + | 0.7467 | 74.67% |
| PPAR gamma | + | 0.8377 | 83.77% |
| Honey bee toxicity | - | 0.8950 | 89.50% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6301 | 63.01% |
| Fish aquatic toxicity | + | 0.9592 | 95.92% |
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 | 96.41% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 93.20% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.90% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.47% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.73% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.55% | 99.17% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 83.31% | 96.12% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.03% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 86111606 |
| LOTUS | LTS0264569 |
| wikiData | Q105141191 |