3-acetyl-5,9-dihydroxy-9H-benzo[f][2]benzofuran-4-one
| Internal ID | 8b34dae7-e345-466d-a778-2ecb2a54ec42 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 3-acetyl-5,9-dihydroxy-9H-benzo[f][2]benzofuran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H10O5/c1-6(15)14-11-8(5-19-14)12(17)7-3-2-4-9(16)10(7)13(11)18/h2-5,12,16-17H,1H3 |
| InChI Key | GEZBZPLIEWRRHO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H10O5 |
| Molecular Weight | 258.23 g/mol |
| Exact Mass | 258.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 87.70 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3-acetyl-5,9-dihydroxy-9H-benzo[f][2]benzofuran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-acetyl-59-dihydroxy-9h-benzof2benzofuran-4-one.jpg "2D Structure of 3-acetyl-5,9-dihydroxy-9H-benzo[f][2]benzofuran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | - | 0.5514 | 55.14% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7945 | 79.45% |
| OATP2B1 inhibitior | - | 0.7107 | 71.07% |
| OATP1B1 inhibitior | + | 0.8928 | 89.28% |
| OATP1B3 inhibitior | + | 0.9325 | 93.25% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9029 | 90.29% |
| P-glycoprotein inhibitior | - | 0.8988 | 89.88% |
| P-glycoprotein substrate | - | 0.8451 | 84.51% |
| CYP3A4 substrate | + | 0.5668 | 56.68% |
| CYP2C9 substrate | - | 0.6015 | 60.15% |
| CYP2D6 substrate | - | 0.8365 | 83.65% |
| CYP3A4 inhibition | - | 0.8933 | 89.33% |
| CYP2C9 inhibition | + | 0.8648 | 86.48% |
| CYP2C19 inhibition | - | 0.5786 | 57.86% |
| CYP2D6 inhibition | - | 0.8699 | 86.99% |
| CYP1A2 inhibition | + | 0.9541 | 95.41% |
| CYP2C8 inhibition | - | 0.8563 | 85.63% |
| CYP inhibitory promiscuity | + | 0.5316 | 53.16% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Warning | 0.4193 | 41.93% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.8344 | 83.44% |
| Skin irritation | + | 0.5056 | 50.56% |
| Skin corrosion | - | 0.9415 | 94.15% |
| Ames mutagenesis | + | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8502 | 85.02% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8134 | 81.34% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6796 | 67.96% |
| Acute Oral Toxicity (c) | III | 0.6273 | 62.73% |
| Estrogen receptor binding | + | 0.6646 | 66.46% |
| Androgen receptor binding | + | 0.5837 | 58.37% |
| Thyroid receptor binding | + | 0.5459 | 54.59% |
| Glucocorticoid receptor binding | + | 0.7917 | 79.17% |
| Aromatase binding | - | 0.5637 | 56.37% |
| PPAR gamma | + | 0.5907 | 59.07% |
| Honey bee toxicity | - | 0.9072 | 90.72% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9541 | 95.41% |
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 | 97.22% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.32% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.17% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.08% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.49% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.49% | 94.73% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.77% | 83.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.22% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101193062 |
| LOTUS | LTS0093919 |
| wikiData | Q104167104 |