(+)-Formylanserinone B
| Internal ID | 0e9e2065-24d3-4ac4-8472-1cab124b8cc0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones |
| IUPAC Name | [(2S)-1-(5-methoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propan-2-yl] formate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O5/c1-7(17-6-13)4-9-8(2)10(14)5-11(16-3)12(9)15/h5-7H,4H2,1-3H3/t7-/m0/s1 |
| InChI Key | KYLJUIHXTUMDNE-ZETCQYMHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H14O5 |
| Molecular Weight | 238.24 g/mol |
| Exact Mass | 238.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.94 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| CHEMBL476504 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | + | 0.6033 | 60.33% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7700 | 77.00% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.9144 | 91.44% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7887 | 78.87% |
| P-glycoprotein inhibitior | - | 0.9283 | 92.83% |
| P-glycoprotein substrate | - | 0.8521 | 85.21% |
| CYP3A4 substrate | - | 0.5576 | 55.76% |
| CYP2C9 substrate | - | 0.5700 | 57.00% |
| CYP2D6 substrate | - | 0.8993 | 89.93% |
| CYP3A4 inhibition | - | 0.8859 | 88.59% |
| CYP2C9 inhibition | - | 0.9599 | 95.99% |
| CYP2C19 inhibition | - | 0.8135 | 81.35% |
| CYP2D6 inhibition | - | 0.8883 | 88.83% |
| CYP1A2 inhibition | - | 0.8874 | 88.74% |
| CYP2C8 inhibition | - | 0.9019 | 90.19% |
| CYP inhibitory promiscuity | - | 0.8807 | 88.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6325 | 63.25% |
| Carcinogenicity (trinary) | Non-required | 0.6486 | 64.86% |
| Eye corrosion | - | 0.9384 | 93.84% |
| Eye irritation | - | 0.7865 | 78.65% |
| Skin irritation | - | 0.7907 | 79.07% |
| Skin corrosion | - | 0.9906 | 99.06% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5389 | 53.89% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5171 | 51.71% |
| skin sensitisation | - | 0.7048 | 70.48% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6488 | 64.88% |
| Acute Oral Toxicity (c) | IV | 0.4974 | 49.74% |
| Estrogen receptor binding | - | 0.5699 | 56.99% |
| Androgen receptor binding | + | 0.5522 | 55.22% |
| Thyroid receptor binding | - | 0.7948 | 79.48% |
| Glucocorticoid receptor binding | - | 0.6358 | 63.58% |
| Aromatase binding | - | 0.8024 | 80.24% |
| PPAR gamma | - | 0.7155 | 71.55% |
| Honey bee toxicity | - | 0.8867 | 88.67% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9590 | 95.90% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.72% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 96.29% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.08% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.12% | 96.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.72% | 96.61% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.77% | 93.31% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.60% | 85.31% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.21% | 85.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.42% | 94.45% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.07% | 90.24% |
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 | 10037198 |
| LOTUS | LTS0156475 |
| wikiData | Q105147770 |