4,8-Bis(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol
| Internal ID | bc30df57-1ea6-4898-9ef8-08753475f3d8 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | 4,8-bis(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H16O11/c25-10-1-11(26)4-14(3-10)32-16-7-17(29)21-20(8-16)34-23-19(31)9-18(30)22(24(23)35-21)33-15-5-12(27)2-13(28)6-15/h1-9,25-31H |
| InChI Key | MGSUGAGLSBMKOH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H16O11 |
| Molecular Weight | 480.40 g/mol |
| Exact Mass | 480.06926132 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 5.11 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 4 |
| SCHEMBL18351654 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8730 | 87.30% |
| Caco-2 | - | 0.8024 | 80.24% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4875 | 48.75% |
| OATP2B1 inhibitior | - | 0.5638 | 56.38% |
| OATP1B1 inhibitior | + | 0.8737 | 87.37% |
| OATP1B3 inhibitior | + | 0.8459 | 84.59% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9071 | 90.71% |
| P-glycoprotein inhibitior | + | 0.6817 | 68.17% |
| P-glycoprotein substrate | - | 0.9679 | 96.79% |
| CYP3A4 substrate | - | 0.5701 | 57.01% |
| CYP2C9 substrate | - | 0.6131 | 61.31% |
| CYP2D6 substrate | + | 0.3914 | 39.14% |
| CYP3A4 inhibition | - | 0.5985 | 59.85% |
| CYP2C9 inhibition | + | 0.6184 | 61.84% |
| CYP2C19 inhibition | + | 0.7767 | 77.67% |
| CYP2D6 inhibition | - | 0.7463 | 74.63% |
| CYP1A2 inhibition | + | 0.8595 | 85.95% |
| CYP2C8 inhibition | + | 0.5214 | 52.14% |
| CYP inhibitory promiscuity | + | 0.7336 | 73.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6122 | 61.22% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | + | 0.6258 | 62.58% |
| Skin irritation | + | 0.5202 | 52.02% |
| Skin corrosion | - | 0.9453 | 94.53% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7737 | 77.37% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7195 | 71.95% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6359 | 63.59% |
| Acute Oral Toxicity (c) | III | 0.5444 | 54.44% |
| Estrogen receptor binding | + | 0.8381 | 83.81% |
| Androgen receptor binding | + | 0.5579 | 55.79% |
| Thyroid receptor binding | + | 0.7104 | 71.04% |
| Glucocorticoid receptor binding | + | 0.7224 | 72.24% |
| Aromatase binding | + | 0.5575 | 55.75% |
| PPAR gamma | + | 0.7727 | 77.27% |
| Honey bee toxicity | - | 0.6417 | 64.17% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8075 | 80.75% |
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 | 97.35% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.84% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 88.96% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.91% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.72% | 99.17% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.69% | 95.78% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.45% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.32% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.75% | 95.56% |
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 | 44575550 |
| LOTUS | LTS0271699 |
| wikiData | Q105163565 |