4,6-Dimethoxy-2,9-dimethyldibenzo(b,e)(1,4)dioxine-1,7-diol
| Internal ID | 84d0be05-1726-4044-8670-e46434f51788 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxins > Benzo-p-dioxins > Dibenzo-p-dioxins |
| IUPAC Name | 4,6-dimethoxy-2,9-dimethyldibenzo-p-dioxin-1,7-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16O6/c1-7-6-10(19-3)14-15(11(7)18)21-12-8(2)5-9(17)13(20-4)16(12)22-14/h5-6,17-18H,1-4H3 |
| InChI Key | OENVHRUXDBVVAO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H16O6 |
| Molecular Weight | 304.29 g/mol |
| Exact Mass | 304.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 77.40 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 4,6-dimethoxy-2,9-dimethyldibenzo-p-dioxin-1,7-diol |
| 4,6-Dimethoxy-2,9-dimethyldibenzo(b,e)(1,4)dioxine-1,7-diol |
| RefChem:96657 |
| CHEBI:210628 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9340 | 93.40% |
| Caco-2 | + | 0.8553 | 85.53% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6414 | 64.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9049 | 90.49% |
| OATP1B3 inhibitior | + | 0.9680 | 96.80% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5757 | 57.57% |
| P-glycoprotein inhibitior | - | 0.8086 | 80.86% |
| P-glycoprotein substrate | - | 0.9587 | 95.87% |
| CYP3A4 substrate | - | 0.5502 | 55.02% |
| CYP2C9 substrate | - | 0.7850 | 78.50% |
| CYP2D6 substrate | + | 0.4053 | 40.53% |
| CYP3A4 inhibition | - | 0.8513 | 85.13% |
| CYP2C9 inhibition | - | 0.9380 | 93.80% |
| CYP2C19 inhibition | - | 0.5087 | 50.87% |
| CYP2D6 inhibition | - | 0.6372 | 63.72% |
| CYP1A2 inhibition | + | 0.8285 | 82.85% |
| CYP2C8 inhibition | + | 0.4444 | 44.44% |
| CYP inhibitory promiscuity | + | 0.5750 | 57.50% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5347 | 53.47% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | + | 0.9434 | 94.34% |
| Skin irritation | - | 0.7217 | 72.17% |
| Skin corrosion | - | 0.9696 | 96.96% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5344 | 53.44% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8947 | 89.47% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8009 | 80.09% |
| Acute Oral Toxicity (c) | III | 0.4826 | 48.26% |
| Estrogen receptor binding | + | 0.7898 | 78.98% |
| Androgen receptor binding | - | 0.5893 | 58.93% |
| Thyroid receptor binding | + | 0.6918 | 69.18% |
| Glucocorticoid receptor binding | + | 0.7078 | 70.78% |
| Aromatase binding | + | 0.5770 | 57.70% |
| PPAR gamma | + | 0.6752 | 67.52% |
| Honey bee toxicity | - | 0.8929 | 89.29% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7815 | 78.15% |
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 | 96.51% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.18% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.58% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.37% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.06% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.32% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.42% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.74% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.27% | 89.00% |
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 | 139585812 |
| LOTUS | LTS0000552 |
| wikiData | Q77492341 |