Methyl 4,7-dihydroxy-9-methyl-6-oxo-4,5-dihydrooxepino[2,3-b]chromene-5-carboxylate
| Internal ID | 156bbffe-1389-4eda-8428-2b3ec1c06d1e |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | methyl 4,7-dihydroxy-9-methyl-6-oxo-4,5-dihydrooxepino[2,3-b]chromene-5-carboxylate |
| SMILES (Canonical) | CC1=CC(=C2C(=C1)OC3=C(C2=O)C(C(C=CO3)O)C(=O)OC)O |
| SMILES (Isomeric) | CC1=CC(=C2C(=C1)OC3=C(C2=O)C(C(C=CO3)O)C(=O)OC)O |
| InChI | InChI=1S/C16H14O7/c1-7-5-9(18)11-10(6-7)23-16-13(14(11)19)12(15(20)21-2)8(17)3-4-22-16/h3-6,8,12,17-18H,1-2H3 |
| InChI Key | SXJQWEKVIZXNTB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H14O7 |
| Molecular Weight | 318.28 g/mol |
| Exact Mass | 318.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.33 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of Methyl 4,7-dihydroxy-9-methyl-6-oxo-4,5-dihydrooxepino[2,3-b]chromene-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-47-dihydroxy-9-methyl-6-oxo-45-dihydrooxepino23-bchromene-5-carboxylate.jpg "2D Structure of Methyl 4,7-dihydroxy-9-methyl-6-oxo-4,5-dihydrooxepino[2,3-b]chromene-5-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9531 | 95.31% |
| Caco-2 | + | 0.5614 | 56.14% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7446 | 74.46% |
| OATP2B1 inhibitior | - | 0.7211 | 72.11% |
| OATP1B1 inhibitior | + | 0.8983 | 89.83% |
| OATP1B3 inhibitior | + | 0.9375 | 93.75% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6562 | 65.62% |
| P-glycoprotein inhibitior | - | 0.4329 | 43.29% |
| P-glycoprotein substrate | - | 0.7472 | 74.72% |
| CYP3A4 substrate | + | 0.6258 | 62.58% |
| CYP2C9 substrate | + | 0.6191 | 61.91% |
| CYP2D6 substrate | - | 0.8732 | 87.32% |
| CYP3A4 inhibition | - | 0.7169 | 71.69% |
| CYP2C9 inhibition | - | 0.5823 | 58.23% |
| CYP2C19 inhibition | - | 0.6634 | 66.34% |
| CYP2D6 inhibition | - | 0.8295 | 82.95% |
| CYP1A2 inhibition | - | 0.8455 | 84.55% |
| CYP2C8 inhibition | - | 0.5775 | 57.75% |
| CYP inhibitory promiscuity | - | 0.6454 | 64.54% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Danger | 0.5199 | 51.99% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.6817 | 68.17% |
| Skin irritation | - | 0.7088 | 70.88% |
| Skin corrosion | - | 0.9536 | 95.36% |
| Ames mutagenesis | + | 0.6836 | 68.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7640 | 76.40% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8983 | 89.83% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | II | 0.5925 | 59.25% |
| Estrogen receptor binding | + | 0.7225 | 72.25% |
| Androgen receptor binding | + | 0.6884 | 68.84% |
| Thyroid receptor binding | - | 0.6396 | 63.96% |
| Glucocorticoid receptor binding | + | 0.6955 | 69.55% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6466 | 64.66% |
| Honey bee toxicity | - | 0.7546 | 75.46% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9803 | 98.03% |
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 | 98.49% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.71% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.90% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.39% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.04% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.82% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.94% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.39% | 98.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.12% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.94% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.30% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.92% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.82% | 90.71% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.99% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.82% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163041966 |
| LOTUS | LTS0129017 |
| wikiData | Q104197748 |