4,5-Dimethoxycandidusin A
| Internal ID | c7d5a4dd-7244-475e-8b79-18d8feda6fd9 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Phenylbenzofurans |
| IUPAC Name | 4-(1,4,7,8-tetramethoxydibenzofuran-3-yl)phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H20O6/c1-24-17-10-15-16(11-18(17)25-2)28-22-20(15)19(26-3)9-14(21(22)27-4)12-5-7-13(23)8-6-12/h5-11,23H,1-4H3 |
| InChI Key | OJQIDWPCCSBILH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H20O6 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 70.30 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.99 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| CHEMBL1951868 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.8721 | 87.21% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7010 | 70.10% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8777 | 87.77% |
| OATP1B3 inhibitior | + | 0.9537 | 95.37% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8628 | 86.28% |
| P-glycoprotein inhibitior | + | 0.8854 | 88.54% |
| P-glycoprotein substrate | - | 0.5788 | 57.88% |
| CYP3A4 substrate | + | 0.5450 | 54.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4038 | 40.38% |
| CYP3A4 inhibition | - | 0.5665 | 56.65% |
| CYP2C9 inhibition | + | 0.5129 | 51.29% |
| CYP2C19 inhibition | + | 0.7627 | 76.27% |
| CYP2D6 inhibition | - | 0.8221 | 82.21% |
| CYP1A2 inhibition | + | 0.8712 | 87.12% |
| CYP2C8 inhibition | + | 0.8907 | 89.07% |
| CYP inhibitory promiscuity | + | 0.8715 | 87.15% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8908 | 89.08% |
| Carcinogenicity (trinary) | Danger | 0.3522 | 35.22% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | + | 0.6362 | 63.62% |
| Skin irritation | - | 0.7828 | 78.28% |
| Skin corrosion | - | 0.9779 | 97.79% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6526 | 65.26% |
| Micronuclear | + | 0.7459 | 74.59% |
| Hepatotoxicity | - | 0.6449 | 64.49% |
| skin sensitisation | - | 0.8825 | 88.25% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8597 | 85.97% |
| Acute Oral Toxicity (c) | III | 0.4846 | 48.46% |
| Estrogen receptor binding | + | 0.9294 | 92.94% |
| Androgen receptor binding | + | 0.9250 | 92.50% |
| Thyroid receptor binding | + | 0.8267 | 82.67% |
| Glucocorticoid receptor binding | + | 0.9239 | 92.39% |
| Aromatase binding | + | 0.7612 | 76.12% |
| PPAR gamma | + | 0.8422 | 84.22% |
| Honey bee toxicity | - | 0.8807 | 88.07% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5351 | 53.51% |
| Fish aquatic toxicity | + | 0.9404 | 94.04% |
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 |
|---|---|---|---|---|
| CHEMBL242 | Q92731 | Estrogen receptor beta | 99.20% | 98.35% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.08% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.61% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.67% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.58% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.31% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.22% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.78% | 99.17% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 90.63% | 95.12% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.96% | 98.75% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 86.83% | 94.03% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.76% | 95.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.06% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 82.91% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.89% | 89.62% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 80.98% | 88.48% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.80% | 86.92% |
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 | 57333708 |
| LOTUS | LTS0148450 |
| wikiData | Q77518969 |