2-[3,5-Dihydroxy-2,4-bis(3,4,5-trihydroxyphenoxy)phenoxy]benzene-1,3,5-triol
| Internal ID | 49743c3a-5aaf-43a9-86a1-019659af5c5b |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | 2-[3,5-dihydroxy-2,4-bis(3,4,5-trihydroxyphenoxy)phenoxy]benzene-1,3,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H18O14/c25-8-1-15(30)22(16(31)2-8)38-18-7-17(32)23(36-9-3-11(26)19(33)12(27)4-9)21(35)24(18)37-10-5-13(28)20(34)14(29)6-10/h1-7,25-35H |
| InChI Key | LJQKCTBUIMBALR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H18O14 |
| Molecular Weight | 530.40 g/mol |
| Exact Mass | 530.06965524 g/mol |
| Topological Polar Surface Area (TPSA) | 250.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-[3,5-Dihydroxy-2,4-bis(3,4,5-trihydroxyphenoxy)phenoxy]benzene-1,3,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2-35-dihydroxy-24-bis345-trihydroxyphenoxyphenoxybenzene-135-triol.jpg "2D Structure of 2-[3,5-Dihydroxy-2,4-bis(3,4,5-trihydroxyphenoxy)phenoxy]benzene-1,3,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9068 | 90.68% |
| Caco-2 | - | 0.8371 | 83.71% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6716 | 67.16% |
| OATP2B1 inhibitior | + | 0.5739 | 57.39% |
| OATP1B1 inhibitior | + | 0.8601 | 86.01% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9383 | 93.83% |
| P-glycoprotein inhibitior | + | 0.6127 | 61.27% |
| P-glycoprotein substrate | - | 0.9616 | 96.16% |
| CYP3A4 substrate | - | 0.6134 | 61.34% |
| CYP2C9 substrate | - | 0.7828 | 78.28% |
| CYP2D6 substrate | - | 0.6975 | 69.75% |
| CYP3A4 inhibition | - | 0.7655 | 76.55% |
| CYP2C9 inhibition | - | 0.6110 | 61.10% |
| CYP2C19 inhibition | - | 0.8214 | 82.14% |
| CYP2D6 inhibition | - | 0.9236 | 92.36% |
| CYP1A2 inhibition | + | 0.8292 | 82.92% |
| CYP2C8 inhibition | + | 0.6703 | 67.03% |
| CYP inhibitory promiscuity | + | 0.6451 | 64.51% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7723 | 77.23% |
| Carcinogenicity (trinary) | Non-required | 0.5355 | 53.55% |
| Eye corrosion | - | 0.9711 | 97.11% |
| Eye irritation | + | 0.7000 | 70.00% |
| Skin irritation | + | 0.5226 | 52.26% |
| Skin corrosion | - | 0.7569 | 75.69% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6985 | 69.85% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5252 | 52.52% |
| skin sensitisation | + | 0.7945 | 79.45% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.4639 | 46.39% |
| Acute Oral Toxicity (c) | III | 0.8994 | 89.94% |
| Estrogen receptor binding | + | 0.8896 | 88.96% |
| Androgen receptor binding | + | 0.7128 | 71.28% |
| Thyroid receptor binding | + | 0.7422 | 74.22% |
| Glucocorticoid receptor binding | + | 0.7004 | 70.04% |
| Aromatase binding | + | 0.6558 | 65.58% |
| PPAR gamma | + | 0.8094 | 80.94% |
| Honey bee toxicity | - | 0.8159 | 81.59% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6951 | 69.51% |
| Fish aquatic toxicity | + | 0.9658 | 96.58% |
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 | 97.95% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.28% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 95.08% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.41% | 90.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.98% | 96.12% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.75% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.73% | 99.17% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.03% | 95.78% |
| CHEMBL2424 | Q04760 | Glyoxalase I | 82.24% | 91.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163026914 |
| LOTUS | LTS0086633 |
| wikiData | Q105152725 |