Phomodione
| Internal ID | 6c170e59-d5fa-41a5-9703-5c6085990aa5 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Acetophenones |
| IUPAC Name | (4aR,9bS)-2,6-diacetyl-7-hydroxy-4a,9-dimethoxy-8,9b-dimethyl-4H-dibenzofuran-1,3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22O8/c1-8-15(24)13(10(3)22)17-14(16(8)26-5)19(4)18(25)12(9(2)21)11(23)7-20(19,27-6)28-17/h12,24H,7H2,1-6H3/t12?,19-,20+/m0/s1 |
| InChI Key | SBCSGCNJMDGECZ-IWSJWDQHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H22O8 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | + | 0.5783 | 57.83% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6763 | 67.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8121 | 81.21% |
| OATP1B3 inhibitior | + | 0.9177 | 91.77% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6346 | 63.46% |
| P-glycoprotein inhibitior | - | 0.6454 | 64.54% |
| P-glycoprotein substrate | - | 0.6766 | 67.66% |
| CYP3A4 substrate | + | 0.6699 | 66.99% |
| CYP2C9 substrate | - | 0.6019 | 60.19% |
| CYP2D6 substrate | - | 0.8279 | 82.79% |
| CYP3A4 inhibition | - | 0.8158 | 81.58% |
| CYP2C9 inhibition | - | 0.7656 | 76.56% |
| CYP2C19 inhibition | - | 0.9471 | 94.71% |
| CYP2D6 inhibition | - | 0.9577 | 95.77% |
| CYP1A2 inhibition | - | 0.6280 | 62.80% |
| CYP2C8 inhibition | - | 0.5808 | 58.08% |
| CYP inhibitory promiscuity | - | 0.8470 | 84.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4447 | 44.47% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.6495 | 64.95% |
| Skin irritation | - | 0.7431 | 74.31% |
| Skin corrosion | - | 0.9179 | 91.79% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6900 | 69.00% |
| Micronuclear | - | 0.5641 | 56.41% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8781 | 87.81% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5436 | 54.36% |
| Acute Oral Toxicity (c) | II | 0.4533 | 45.33% |
| Estrogen receptor binding | + | 0.8244 | 82.44% |
| Androgen receptor binding | + | 0.5648 | 56.48% |
| Thyroid receptor binding | + | 0.5341 | 53.41% |
| Glucocorticoid receptor binding | + | 0.6023 | 60.23% |
| Aromatase binding | - | 0.6123 | 61.23% |
| PPAR gamma | + | 0.6767 | 67.67% |
| Honey bee toxicity | - | 0.8030 | 80.30% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9633 | 96.33% |
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 | 98.94% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.63% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.36% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.21% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.05% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.63% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.03% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.01% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.85% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.68% | 96.43% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.67% | 85.30% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.84% | 89.05% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.65% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583154 |
| LOTUS | LTS0091394 |
| wikiData | Q75055043 |