2,6-Diacetyl-1,7,9-trihydroxy-8,9b-dimethyl-1,2-dihydrodibenzofuran-3-one
| Internal ID | e44c81cc-bab6-4604-9441-0598f857702b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Acetophenones |
| IUPAC Name | 2,6-diacetyl-1,7,9-trihydroxy-8,9b-dimethyl-1,2-dihydrodibenzofuran-3-one |
| SMILES (Canonical) | CC1=C(C(=C2C(=C1O)C3(C(C(C(=O)C=C3O2)C(=O)C)O)C)C(=O)C)O |
| SMILES (Isomeric) | CC1=C(C(=C2C(=C1O)C3(C(C(C(=O)C=C3O2)C(=O)C)O)C)C(=O)C)O |
| InChI | InChI=1S/C18H18O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,17,22-24H,1-4H3 |
| InChI Key | WMXSSRCBPAZAEH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H18O7 |
| Molecular Weight | 346.30 g/mol |
| Exact Mass | 346.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.29 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | - | 0.5314 | 53.14% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7601 | 76.01% |
| OATP2B1 inhibitior | - | 0.7154 | 71.54% |
| OATP1B1 inhibitior | - | 0.3294 | 32.94% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5838 | 58.38% |
| P-glycoprotein inhibitior | - | 0.8418 | 84.18% |
| P-glycoprotein substrate | - | 0.7083 | 70.83% |
| CYP3A4 substrate | + | 0.6079 | 60.79% |
| CYP2C9 substrate | - | 0.7925 | 79.25% |
| CYP2D6 substrate | - | 0.8548 | 85.48% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | + | 0.8949 | 89.49% |
| CYP2C19 inhibition | - | 0.9026 | 90.26% |
| CYP2D6 inhibition | - | 0.9244 | 92.44% |
| CYP1A2 inhibition | + | 0.9107 | 91.07% |
| CYP2C8 inhibition | - | 0.6963 | 69.63% |
| CYP inhibitory promiscuity | + | 0.8560 | 85.60% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Danger | 0.5076 | 50.76% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.5831 | 58.31% |
| Skin irritation | - | 0.5642 | 56.42% |
| Skin corrosion | - | 0.8915 | 89.15% |
| Ames mutagenesis | - | 0.6108 | 61.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7493 | 74.93% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.6882 | 68.82% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6868 | 68.68% |
| Acute Oral Toxicity (c) | III | 0.4942 | 49.42% |
| Estrogen receptor binding | + | 0.6388 | 63.88% |
| Androgen receptor binding | + | 0.5592 | 55.92% |
| Thyroid receptor binding | - | 0.5287 | 52.87% |
| Glucocorticoid receptor binding | - | 0.4697 | 46.97% |
| Aromatase binding | - | 0.6094 | 60.94% |
| PPAR gamma | + | 0.6542 | 65.42% |
| Honey bee toxicity | - | 0.8676 | 86.76% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 | 96.58% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.01% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.10% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.61% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.87% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.32% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.59% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.51% | 96.09% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.84% | 93.65% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.68% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.16% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163037445 |
| LOTUS | LTS0067618 |
| wikiData | Q105308912 |