2,6-diacetyl-3,7,9-trihydroxy-8-methyl-9bH-dibenzofuran-1-one
| Internal ID | bbeaf12f-6409-4f32-b40f-ad41c23de824 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Acetophenones |
| IUPAC Name | 2,6-diacetyl-3,7,9-trihydroxy-8-methyl-9bH-dibenzofuran-1-one |
| SMILES (Canonical) | CC1=C(C2=C(C(=C1O)C(=O)C)OC3=CC(=C(C(=O)C32)C(=O)C)O)O |
| SMILES (Isomeric) | CC1=C(C2=C(C(=C1O)C(=O)C)OC3=CC(=C(C(=O)C32)C(=O)C)O)O |
| InChI | InChI=1S/C17H14O7/c1-5-14(21)11(7(3)19)17-13(15(5)22)12-9(24-17)4-8(20)10(6(2)18)16(12)23/h4,12,20-22H,1-3H3 |
| InChI Key | RBYSUNUFZRKXPI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H14O7 |
| Molecular Weight | 330.29 g/mol |
| Exact Mass | 330.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.95 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.5156 | 51.56% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7551 | 75.51% |
| OATP2B1 inhibitior | - | 0.5688 | 56.88% |
| OATP1B1 inhibitior | - | 0.3174 | 31.74% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7772 | 77.72% |
| P-glycoprotein inhibitior | - | 0.9015 | 90.15% |
| P-glycoprotein substrate | - | 0.7888 | 78.88% |
| CYP3A4 substrate | + | 0.5265 | 52.65% |
| CYP2C9 substrate | + | 0.5690 | 56.90% |
| CYP2D6 substrate | - | 0.8628 | 86.28% |
| CYP3A4 inhibition | - | 0.6661 | 66.61% |
| CYP2C9 inhibition | + | 0.9263 | 92.63% |
| CYP2C19 inhibition | - | 0.5100 | 51.00% |
| CYP2D6 inhibition | - | 0.8741 | 87.41% |
| CYP1A2 inhibition | + | 0.9576 | 95.76% |
| CYP2C8 inhibition | - | 0.8044 | 80.44% |
| CYP inhibitory promiscuity | + | 0.9273 | 92.73% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9643 | 96.43% |
| Carcinogenicity (trinary) | Danger | 0.6207 | 62.07% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | + | 0.6601 | 66.01% |
| Skin irritation | - | 0.5533 | 55.33% |
| Skin corrosion | - | 0.9266 | 92.66% |
| Ames mutagenesis | - | 0.5308 | 53.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6380 | 63.80% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.6344 | 63.44% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8286 | 82.86% |
| Acute Oral Toxicity (c) | III | 0.4245 | 42.45% |
| Estrogen receptor binding | + | 0.6102 | 61.02% |
| Androgen receptor binding | + | 0.7348 | 73.48% |
| Thyroid receptor binding | - | 0.6462 | 64.62% |
| Glucocorticoid receptor binding | - | 0.5335 | 53.35% |
| Aromatase binding | - | 0.8598 | 85.98% |
| PPAR gamma | + | 0.5530 | 55.30% |
| Honey bee toxicity | - | 0.8918 | 89.18% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 | 95.43% | 91.11% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.12% | 93.65% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.53% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.86% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.27% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.81% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.52% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.84% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.67% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 142393874 |
| LOTUS | LTS0116442 |
| wikiData | Q105233433 |