6-Acetyl-2-(1-aminoethylidene)-7,9-dihydroxy-8,9b-dimethyl-1,3(2H,9bH)-dibenzofurandione
| Internal ID | baec72f6-25c8-4541-b56f-344bb2ddf3b7 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Acetophenones |
| IUPAC Name | 6-acetyl-2-(1-aminoethylidene)-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H17NO6/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/h5,22-23H,19H2,1-4H3 |
| InChI Key | SPBCRTZCVHEBTB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H17NO6 |
| Molecular Weight | 343.30 g/mol |
| Exact Mass | 343.10558726 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.53 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | - | 0.5392 | 53.92% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5575 | 55.75% |
| OATP2B1 inhibitior | - | 0.7143 | 71.43% |
| OATP1B1 inhibitior | - | 0.4104 | 41.04% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7433 | 74.33% |
| P-glycoprotein inhibitior | - | 0.8780 | 87.80% |
| P-glycoprotein substrate | - | 0.7604 | 76.04% |
| CYP3A4 substrate | + | 0.5657 | 56.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8387 | 83.87% |
| CYP3A4 inhibition | - | 0.8155 | 81.55% |
| CYP2C9 inhibition | + | 0.7516 | 75.16% |
| CYP2C19 inhibition | - | 0.5193 | 51.93% |
| CYP2D6 inhibition | - | 0.7005 | 70.05% |
| CYP1A2 inhibition | + | 0.8059 | 80.59% |
| CYP2C8 inhibition | - | 0.7028 | 70.28% |
| CYP inhibitory promiscuity | + | 0.8335 | 83.35% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Danger | 0.5256 | 52.56% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.5790 | 57.90% |
| Skin irritation | - | 0.7572 | 75.72% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | - | 0.5445 | 54.45% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7297 | 72.97% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.7862 | 78.62% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7820 | 78.20% |
| Acute Oral Toxicity (c) | III | 0.5525 | 55.25% |
| Estrogen receptor binding | + | 0.7798 | 77.98% |
| Androgen receptor binding | + | 0.6138 | 61.38% |
| Thyroid receptor binding | - | 0.6119 | 61.19% |
| Glucocorticoid receptor binding | + | 0.5382 | 53.82% |
| Aromatase binding | - | 0.5651 | 56.51% |
| PPAR gamma | + | 0.6733 | 67.33% |
| Honey bee toxicity | - | 0.9221 | 92.21% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9500 | 95.00% |
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 | 98.07% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.89% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.78% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.94% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.33% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.46% | 99.23% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 86.80% | 97.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.67% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.62% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.51% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.00% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.14% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.79% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 325206 |
| LOTUS | LTS0020192 |
| wikiData | Q104197486 |