8-Acetyl-7-hydroxycoumarin
| Internal ID | 6f3e6fcf-d9a8-4586-9f08-222614451ea7 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins |
| IUPAC Name | 8-acetyl-7-hydroxychromen-2-one |
| SMILES (Canonical) | CC(=O)C1=C(C=CC2=C1OC(=O)C=C2)O |
| SMILES (Isomeric) | CC(=O)C1=C(C=CC2=C1OC(=O)C=C2)O |
| InChI | InChI=1S/C11H8O4/c1-6(12)10-8(13)4-2-7-3-5-9(14)15-11(7)10/h2-5,13H,1H3 |
| InChI Key | XWYMACPLPPQCHC-UHFFFAOYSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C11H8O4 |
| Molecular Weight | 204.18 g/mol |
| Exact Mass | 204.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 6748-68-1 |
| 8-acetyl-7-hydroxy-2H-chromen-2-one |
| 8-acetyl-7-hydroxychromen-2-one |
| CHEMBL446518 |
| 7-hydroxy-8-acetylcoumarin |
| QD6QWL7EQR |
| Umbelliferone, 8-acetyl- |
| 2H-1-Benzopyran-2-one, 8-acetyl-7-hydroxy- |
| SCHEMBL4639845 |
| Coumarin, 8-acetyl-7-hydroxy- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9765 | 97.65% |
| Caco-2 | + | 0.6392 | 63.92% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7093 | 70.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9327 | 93.27% |
| OATP1B3 inhibitior | + | 0.9886 | 98.86% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8933 | 89.33% |
| P-glycoprotein inhibitior | - | 0.9405 | 94.05% |
| P-glycoprotein substrate | - | 0.9632 | 96.32% |
| CYP3A4 substrate | - | 0.6988 | 69.88% |
| CYP2C9 substrate | + | 0.8397 | 83.97% |
| CYP2D6 substrate | - | 0.8834 | 88.34% |
| CYP3A4 inhibition | - | 0.8892 | 88.92% |
| CYP2C9 inhibition | - | 0.5753 | 57.53% |
| CYP2C19 inhibition | - | 0.9709 | 97.09% |
| CYP2D6 inhibition | - | 0.9746 | 97.46% |
| CYP1A2 inhibition | + | 0.5626 | 56.26% |
| CYP2C8 inhibition | - | 0.9286 | 92.86% |
| CYP inhibitory promiscuity | - | 0.9178 | 91.78% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9713 | 97.13% |
| Carcinogenicity (trinary) | Non-required | 0.6253 | 62.53% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | + | 0.9711 | 97.11% |
| Skin irritation | + | 0.5747 | 57.47% |
| Skin corrosion | - | 0.9642 | 96.42% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8813 | 88.13% |
| Micronuclear | + | 0.9059 | 90.59% |
| Hepatotoxicity | + | 0.6658 | 66.58% |
| skin sensitisation | - | 0.9343 | 93.43% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5788 | 57.88% |
| Acute Oral Toxicity (c) | II | 0.5544 | 55.44% |
| Estrogen receptor binding | - | 0.4822 | 48.22% |
| Androgen receptor binding | + | 0.6768 | 67.68% |
| Thyroid receptor binding | - | 0.7237 | 72.37% |
| Glucocorticoid receptor binding | + | 0.7105 | 71.05% |
| Aromatase binding | - | 0.5159 | 51.59% |
| PPAR gamma | - | 0.5873 | 58.73% |
| Honey bee toxicity | - | 0.9776 | 97.76% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.9675 | 96.75% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3594 | Q16790 | Carbonic anhydrase IX |
73 nM |
Ki |
via Super-PRED
|
| CHEMBL1293200 | Q43570 | Zn finger protein |
61.9 nM |
Ki |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.23% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.94% | 85.30% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.25% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.24% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.32% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.66% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.28% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.54% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5411574 |
| LOTUS | LTS0253842 |
| wikiData | Q82231162 |