Asperetide
| Internal ID | 09abd9ab-6f34-40b2-b589-f79293ec3247 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | (3S)-3-but-3-enyl-7-methoxy-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H14O3/c1-3-4-7-10-9-6-5-8-11(15-2)12(9)13(14)16-10/h3,5-6,8,10H,1,4,7H2,2H3/t10-/m0/s1 |
| InChI Key | PZUFYUXNVZQDTO-JTQLQIEISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H14O3 |
| Molecular Weight | 218.25 g/mol |
| Exact Mass | 218.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.87 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| RefChem:114759 |
| (3S)-3-but-3-enyl-7-methoxy-3H-2-benzofuran-1-one |
| CHEBI:215919 |
| (3S)-3-but-3-enyl-7-methoxy-3H-2-benzouran-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7561 | 75.61% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5587 | 55.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9137 | 91.37% |
| OATP1B3 inhibitior | + | 0.9696 | 96.96% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8008 | 80.08% |
| P-glycoprotein inhibitior | - | 0.9561 | 95.61% |
| P-glycoprotein substrate | - | 0.8645 | 86.45% |
| CYP3A4 substrate | + | 0.5625 | 56.25% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.7872 | 78.72% |
| CYP3A4 inhibition | - | 0.6729 | 67.29% |
| CYP2C9 inhibition | - | 0.6351 | 63.51% |
| CYP2C19 inhibition | + | 0.8097 | 80.97% |
| CYP2D6 inhibition | - | 0.8783 | 87.83% |
| CYP1A2 inhibition | + | 0.7977 | 79.77% |
| CYP2C8 inhibition | - | 0.6012 | 60.12% |
| CYP inhibitory promiscuity | + | 0.6829 | 68.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4522 | 45.22% |
| Eye corrosion | - | 0.7343 | 73.43% |
| Eye irritation | - | 0.9026 | 90.26% |
| Skin irritation | - | 0.7770 | 77.70% |
| Skin corrosion | - | 0.9497 | 94.97% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3996 | 39.96% |
| Micronuclear | - | 0.7082 | 70.82% |
| Hepatotoxicity | + | 0.6427 | 64.27% |
| skin sensitisation | + | 0.5123 | 51.23% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7628 | 76.28% |
| Acute Oral Toxicity (c) | III | 0.5052 | 50.52% |
| Estrogen receptor binding | - | 0.6929 | 69.29% |
| Androgen receptor binding | - | 0.5719 | 57.19% |
| Thyroid receptor binding | - | 0.5069 | 50.69% |
| Glucocorticoid receptor binding | - | 0.5816 | 58.16% |
| Aromatase binding | - | 0.6701 | 67.01% |
| PPAR gamma | + | 0.5210 | 52.10% |
| Honey bee toxicity | - | 0.7496 | 74.96% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8781 | 87.81% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.18% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.94% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.83% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.32% | 96.09% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 82.41% | 94.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.03% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.11% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.22% | 94.45% |
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 | 146684063 |
| LOTUS | LTS0102006 |
| wikiData | Q105217138 |