7-hydroxy-6-methoxy-4-oxo-3-((1E)-3-oxobut-1-en-1-yl)-4H-chromene-5-carboxylic acid
| Internal ID | eccaab73-3052-4641-8954-f62a6f22344d |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 7-hydroxy-6-methoxy-4-oxo-3-[(E)-3-oxobut-1-enyl]chromene-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H12O7/c1-7(16)3-4-8-6-22-10-5-9(17)14(21-2)12(15(19)20)11(10)13(8)18/h3-6,17H,1-2H3,(H,19,20)/b4-3+ |
| InChI Key | OYIJTPRSXVKITO-ONEGZZNKSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H12O7 |
| Molecular Weight | 304.25 g/mol |
| Exact Mass | 304.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 7-hydroxy-6-methoxy-4-oxo-3-[(E)-3-oxobut-1-enyl]chromene-5-carboxylic acid |
| 7-Hydroxy-6-methoxy-4-oxo-3-((1E)-3-oxobut-1-en-1-yl)-4H-chromene-5-carboxylate |
| 7-hydroxy-6-methoxy-4-oxo-3-((1E)-3-oxobut-1-en-1-yl)-4H-chromene-5-carboxylic acid |
| 7-hydroxy-6-methoxy-4-oxo-3-((E)-3-oxobut-1-enyl)chromene-5-carboxylic acid |
| 7-Hydroxy-6-methoxy-4-oxo-3-[(1E)-3-oxobut-1-en-1-yl]-4H-chromene-5-carboxylate |
| RefChem:106175 |
| CHEBI:214040 |
| 7-hydroxy-6-methoxy-4-oxo-3-[(1e)-3-oxobut-1-en-1-yl]-4h-chromen-5-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9397 | 93.97% |
| Caco-2 | - | 0.5281 | 52.81% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6459 | 64.59% |
| OATP2B1 inhibitior | - | 0.7105 | 71.05% |
| OATP1B1 inhibitior | + | 0.9170 | 91.70% |
| OATP1B3 inhibitior | + | 0.9622 | 96.22% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7019 | 70.19% |
| P-glycoprotein inhibitior | - | 0.7439 | 74.39% |
| P-glycoprotein substrate | - | 0.8896 | 88.96% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6022 | 60.22% |
| CYP2D6 substrate | - | 0.8714 | 87.14% |
| CYP3A4 inhibition | - | 0.7871 | 78.71% |
| CYP2C9 inhibition | - | 0.6078 | 60.78% |
| CYP2C19 inhibition | - | 0.6577 | 65.77% |
| CYP2D6 inhibition | - | 0.8293 | 82.93% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.6215 | 62.15% |
| CYP inhibitory promiscuity | - | 0.5769 | 57.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4921 | 49.21% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.6824 | 68.24% |
| Skin irritation | - | 0.6815 | 68.15% |
| Skin corrosion | - | 0.9577 | 95.77% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5528 | 55.28% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6284 | 62.84% |
| skin sensitisation | - | 0.8939 | 89.39% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5084 | 50.84% |
| Acute Oral Toxicity (c) | II | 0.5543 | 55.43% |
| Estrogen receptor binding | + | 0.5511 | 55.11% |
| Androgen receptor binding | + | 0.6172 | 61.72% |
| Thyroid receptor binding | - | 0.6675 | 66.75% |
| Glucocorticoid receptor binding | + | 0.8179 | 81.79% |
| Aromatase binding | + | 0.6256 | 62.56% |
| PPAR gamma | + | 0.6343 | 63.43% |
| Honey bee toxicity | - | 0.8564 | 85.64% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9766 | 97.66% |
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 | 99.06% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.82% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.43% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.22% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.40% | 85.14% |
| CHEMBL3194 | P02766 | Transthyretin | 89.12% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.82% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.69% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.09% | 99.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.81% | 94.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.27% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.43% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.45% | 91.19% |
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 | 139590706 |
| LOTUS | LTS0202749 |
| wikiData | Q105203329 |