(9aS)-8-acetyl-1,3,7-trihydroxy-2,9a-dimethyl-9-oxodibenzofuran-4-carboxamide
| Internal ID | 1261fb8e-f2ee-4c00-bd5e-1c97d760d0ce |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives |
| IUPAC Name | (9aS)-8-acetyl-1,3,7-trihydroxy-2,9a-dimethyl-9-oxodibenzofuran-4-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H15NO7/c1-5-12(21)10(16(18)24)14-11(13(5)22)17(3)8(25-14)4-7(20)9(6(2)19)15(17)23/h4,20-22H,1-3H3,(H2,18,24)/t17-/m1/s1 |
| InChI Key | WMUDGTRIBRRZBA-QGZVFWFLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H15NO7 |
| Molecular Weight | 345.30 g/mol |
| Exact Mass | 345.08485182 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.02 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | - | 0.5406 | 54.06% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5648 | 56.48% |
| OATP2B1 inhibitior | - | 0.7088 | 70.88% |
| OATP1B1 inhibitior | - | 0.5822 | 58.22% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8097 | 80.97% |
| P-glycoprotein inhibitior | - | 0.9122 | 91.22% |
| P-glycoprotein substrate | - | 0.6441 | 64.41% |
| CYP3A4 substrate | + | 0.5694 | 56.94% |
| CYP2C9 substrate | - | 0.8022 | 80.22% |
| CYP2D6 substrate | - | 0.8806 | 88.06% |
| CYP3A4 inhibition | - | 0.8919 | 89.19% |
| CYP2C9 inhibition | + | 0.5932 | 59.32% |
| CYP2C19 inhibition | - | 0.7807 | 78.07% |
| CYP2D6 inhibition | - | 0.8031 | 80.31% |
| CYP1A2 inhibition | + | 0.5562 | 55.62% |
| CYP2C8 inhibition | - | 0.7044 | 70.44% |
| CYP inhibitory promiscuity | + | 0.5843 | 58.43% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8843 | 88.43% |
| Carcinogenicity (trinary) | Danger | 0.4959 | 49.59% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | + | 0.5429 | 54.29% |
| Skin irritation | - | 0.7895 | 78.95% |
| Skin corrosion | - | 0.9401 | 94.01% |
| Ames mutagenesis | - | 0.5945 | 59.45% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5708 | 57.08% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6927 | 69.27% |
| skin sensitisation | - | 0.8345 | 83.45% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6834 | 68.34% |
| Acute Oral Toxicity (c) | III | 0.5671 | 56.71% |
| Estrogen receptor binding | + | 0.7667 | 76.67% |
| Androgen receptor binding | + | 0.6291 | 62.91% |
| Thyroid receptor binding | - | 0.6013 | 60.13% |
| Glucocorticoid receptor binding | + | 0.6308 | 63.08% |
| Aromatase binding | - | 0.6275 | 62.75% |
| PPAR gamma | + | 0.6467 | 64.67% |
| Honey bee toxicity | - | 0.8928 | 89.28% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9317 | 93.17% |
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 | 98.42% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.93% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.18% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.91% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.32% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.20% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.53% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.48% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.06% | 85.30% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.03% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.69% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.56% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101631657 |
| LOTUS | LTS0194767 |
| wikiData | Q105308844 |