(2Z)-6-acetyl-7,9-dihydroxy-2-(1-methoxyethylidene)-8,9b-dimethyldibenzofuran-1,3-dione
| Internal ID | 16709abe-70b9-4033-828c-31d1955b8d6e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Acetophenones |
| IUPAC Name | (2Z)-6-acetyl-7,9-dihydroxy-2-(1-methoxyethylidene)-8,9b-dimethyldibenzofuran-1,3-dione |
| SMILES (Canonical) | CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(=C(C)OC)C3=O)O2)C)C(=O)C)O |
| SMILES (Isomeric) | CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)/C(=C(\C)/OC)/C3=O)O2)C)C(=O)C)O |
| InChI | InChI=1S/C19H18O7/c1-7-15(22)12(8(2)20)17-14(16(7)23)19(4)11(26-17)6-10(21)13(18(19)24)9(3)25-5/h6,22-23H,1-5H3/b13-9- |
| InChI Key | OGFPHLZRJFTSOE-LCYFTJDESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H18O7 |
| Molecular Weight | 358.30 g/mol |
| Exact Mass | 358.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.22 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.6417 | 64.17% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7504 | 75.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.5000 | 50.00% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6334 | 63.34% |
| P-glycoprotein inhibitior | - | 0.8378 | 83.78% |
| P-glycoprotein substrate | - | 0.7735 | 77.35% |
| CYP3A4 substrate | + | 0.6202 | 62.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8627 | 86.27% |
| CYP3A4 inhibition | - | 0.6951 | 69.51% |
| CYP2C9 inhibition | + | 0.8148 | 81.48% |
| CYP2C19 inhibition | - | 0.7004 | 70.04% |
| CYP2D6 inhibition | - | 0.8976 | 89.76% |
| CYP1A2 inhibition | + | 0.8302 | 83.02% |
| CYP2C8 inhibition | - | 0.5997 | 59.97% |
| CYP inhibitory promiscuity | + | 0.9090 | 90.90% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Danger | 0.5699 | 56.99% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | + | 0.7399 | 73.99% |
| Skin irritation | - | 0.6718 | 67.18% |
| Skin corrosion | - | 0.9350 | 93.50% |
| Ames mutagenesis | - | 0.5208 | 52.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7574 | 75.74% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7685 | 76.85% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4817 | 48.17% |
| Acute Oral Toxicity (c) | III | 0.4272 | 42.72% |
| Estrogen receptor binding | + | 0.8138 | 81.38% |
| Androgen receptor binding | + | 0.5716 | 57.16% |
| Thyroid receptor binding | - | 0.5879 | 58.79% |
| Glucocorticoid receptor binding | + | 0.5702 | 57.02% |
| Aromatase binding | - | 0.5510 | 55.10% |
| PPAR gamma | + | 0.6441 | 64.41% |
| Honey bee toxicity | - | 0.8490 | 84.90% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9821 | 98.21% |
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 | 98.55% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.88% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.90% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.82% | 99.23% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.00% | 85.30% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.87% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.96% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.33% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.93% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.96% | 94.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.96% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.84% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.85% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.64% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.63% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 146682622 |
| LOTUS | LTS0099907 |
| wikiData | Q105191571 |