4,4'-Dimethoxy-5,5'-dimethyl-7,7'-oxydicoumarin
| Internal ID | 8f5ba19e-b932-4f8a-a0b3-bf757ce0445a |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 4-methoxy-7-(4-methoxy-5-methyl-2-oxochromen-7-yl)oxy-5-methylchromen-2-one |
| SMILES (Canonical) | CC1=CC(=CC2=C1C(=CC(=O)O2)OC)OC3=CC4=C(C(=C3)C)C(=CC(=O)O4)OC |
| SMILES (Isomeric) | CC1=CC(=CC2=C1C(=CC(=O)O2)OC)OC3=CC4=C(C(=C3)C)C(=CC(=O)O4)OC |
| InChI | InChI=1S/C22H18O7/c1-11-5-13(7-17-21(11)15(25-3)9-19(23)28-17)27-14-6-12(2)22-16(26-4)10-20(24)29-18(22)8-14/h5-10H,1-4H3 |
| InChI Key | VRJLIEGLWIKDIY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H18O7 |
| Molecular Weight | 394.40 g/mol |
| Exact Mass | 394.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.33 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9754 | 97.54% |
| Caco-2 | + | 0.6451 | 64.51% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6157 | 61.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9486 | 94.86% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.5800 | 58.00% |
| P-glycoprotein inhibitior | + | 0.8532 | 85.32% |
| P-glycoprotein substrate | - | 0.9399 | 93.99% |
| CYP3A4 substrate | - | 0.5635 | 56.35% |
| CYP2C9 substrate | - | 0.6794 | 67.94% |
| CYP2D6 substrate | - | 0.8496 | 84.96% |
| CYP3A4 inhibition | - | 0.6878 | 68.78% |
| CYP2C9 inhibition | - | 0.9304 | 93.04% |
| CYP2C19 inhibition | - | 0.8929 | 89.29% |
| CYP2D6 inhibition | - | 0.8612 | 86.12% |
| CYP1A2 inhibition | + | 0.7146 | 71.46% |
| CYP2C8 inhibition | - | 0.8077 | 80.77% |
| CYP inhibitory promiscuity | - | 0.6999 | 69.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.4885 | 48.85% |
| Eye corrosion | - | 0.9239 | 92.39% |
| Eye irritation | - | 0.7196 | 71.96% |
| Skin irritation | - | 0.7774 | 77.74% |
| Skin corrosion | - | 0.9831 | 98.31% |
| Ames mutagenesis | - | 0.5564 | 55.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8392 | 83.92% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5051 | 50.51% |
| skin sensitisation | - | 0.9471 | 94.71% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4649 | 46.49% |
| Acute Oral Toxicity (c) | III | 0.5213 | 52.13% |
| Estrogen receptor binding | + | 0.8533 | 85.33% |
| Androgen receptor binding | + | 0.7205 | 72.05% |
| Thyroid receptor binding | + | 0.6421 | 64.21% |
| Glucocorticoid receptor binding | + | 0.7528 | 75.28% |
| Aromatase binding | + | 0.7999 | 79.99% |
| PPAR gamma | + | 0.7262 | 72.62% |
| Honey bee toxicity | - | 0.6331 | 63.31% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9108 | 91.08% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.00% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.87% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.77% | 91.11% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.74% | 96.21% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.39% | 93.65% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.72% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.03% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.73% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.57% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.70% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.67% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.71% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.65% | 90.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.50% | 93.31% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.16% | 98.75% |
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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| PubChem | 139590506 |
| LOTUS | LTS0117666 |
| wikiData | Q104199722 |