6-acetyl-7-methoxy-2H-chromen-2-one
| Internal ID | 63a7d149-19f9-4217-97da-2363777c1396 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 6-acetyl-7-methoxychromen-2-one |
| SMILES (Canonical) | CC(=O)C1=C(C=C2C(=C1)C=CC(=O)O2)OC |
| SMILES (Isomeric) | CC(=O)C1=C(C=C2C(=C1)C=CC(=O)O2)OC |
| InChI | InChI=1S/C12H10O4/c1-7(13)9-5-8-3-4-12(14)16-10(8)6-11(9)15-2/h3-6H,1-2H3 |
| InChI Key | QDWMZGNQFSIPKO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H10O4 |
| Molecular Weight | 218.20 g/mol |
| Exact Mass | 218.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| CHEMBL1288558 |
| 16850-94-5 |
| 6-acyl-7-methoxycoumarin |
| 6-Acetyl-7-methoxycoumarin |
| 7673MX9MVW |
| Coumarin, 6-acetyl-7-methoxy- |
| 6-Ethanoyl-7-methoxy-chromen-2-one |
| BDBM50332039 |
| PD182818 |
| 6-Acetyl-7-methoxy-2H-1-benzopyran-2-one |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | + | 0.6649 | 66.49% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5839 | 58.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9367 | 93.67% |
| OATP1B3 inhibitior | + | 0.9943 | 99.43% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7551 | 75.51% |
| P-glycoprotein inhibitior | - | 0.8415 | 84.15% |
| P-glycoprotein substrate | - | 0.8502 | 85.02% |
| CYP3A4 substrate | - | 0.6310 | 63.10% |
| CYP2C9 substrate | - | 0.7973 | 79.73% |
| CYP2D6 substrate | - | 0.8545 | 85.45% |
| CYP3A4 inhibition | - | 0.7623 | 76.23% |
| CYP2C9 inhibition | - | 0.5296 | 52.96% |
| CYP2C19 inhibition | - | 0.7960 | 79.60% |
| CYP2D6 inhibition | - | 0.9458 | 94.58% |
| CYP1A2 inhibition | + | 0.9659 | 96.59% |
| CYP2C8 inhibition | - | 0.7889 | 78.89% |
| CYP inhibitory promiscuity | - | 0.5179 | 51.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9613 | 96.13% |
| Carcinogenicity (trinary) | Non-required | 0.6509 | 65.09% |
| Eye corrosion | - | 0.9461 | 94.61% |
| Eye irritation | + | 0.5300 | 53.00% |
| Skin irritation | - | 0.7520 | 75.20% |
| Skin corrosion | - | 0.9773 | 97.73% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6082 | 60.82% |
| Micronuclear | + | 0.8059 | 80.59% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.9517 | 95.17% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5339 | 53.39% |
| Acute Oral Toxicity (c) | II | 0.6146 | 61.46% |
| Estrogen receptor binding | + | 0.7235 | 72.35% |
| Androgen receptor binding | - | 0.5328 | 53.28% |
| Thyroid receptor binding | - | 0.8096 | 80.96% |
| Glucocorticoid receptor binding | - | 0.5798 | 57.98% |
| Aromatase binding | + | 0.7257 | 72.57% |
| PPAR gamma | - | 0.6345 | 63.45% |
| Honey bee toxicity | - | 0.9404 | 94.04% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7249 | 72.49% |
| Fish aquatic toxicity | + | 0.9676 | 96.76% |
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 | 94.37% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.83% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.70% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.92% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.83% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.80% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.64% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.34% | 99.17% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.64% | 81.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.35% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.71% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.26% | 94.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.03% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.69% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 850202 |
| LOTUS | LTS0140409 |
| wikiData | Q104074202 |