Asperfuranone C
| Internal ID | 57250948-365a-4128-947a-f39d44f092d2 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones |
| IUPAC Name | (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylic acid |
| SMILES (Canonical) | CCCC1=C(C(=O)C(O1)(C)C=CC=CCC)C(=O)O |
| SMILES (Isomeric) | CCCC1=C(C(=O)[C@@](O1)(C)/C=C/C=C/CC)C(=O)O |
| InChI | InChI=1S/C15H20O4/c1-4-6-7-8-10-15(3)13(16)12(14(17)18)11(19-15)9-5-2/h6-8,10H,4-5,9H2,1-3H3,(H,17,18)/b7-6+,10-8+/t15-/m1/s1 |
| InChI Key | DYPILKLQLBTLGV-GMYOSPGMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| (5R)-5-((1E,3E)-hexa-1,3-dienyl)-5-methyl-4-oxo-2-propylfuran-3-carboxylic acid |
| (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylic acid |
| (5R)-5-((1E,3E)-Hexa-1,3-dien-1-yl)-5-methyl-4-oxo-2-propyl-4,5-dihydrofuran-3-carboxylate |
| (5R)-5-[(1E,3E)-Hexa-1,3-dien-1-yl]-5-methyl-4-oxo-2-propyl-4,5-dihydrofuran-3-carboxylate |
| RefChem:114784 |
| CHEBI:210723 |
| (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-propyluran-3-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9267 | 92.67% |
| Caco-2 | + | 0.7859 | 78.59% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6969 | 69.69% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8128 | 81.28% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.4734 | 47.34% |
| P-glycoprotein inhibitior | - | 0.9110 | 91.10% |
| P-glycoprotein substrate | - | 0.9047 | 90.47% |
| CYP3A4 substrate | - | 0.5258 | 52.58% |
| CYP2C9 substrate | + | 0.6071 | 60.71% |
| CYP2D6 substrate | - | 0.9013 | 90.13% |
| CYP3A4 inhibition | - | 0.7063 | 70.63% |
| CYP2C9 inhibition | - | 0.8053 | 80.53% |
| CYP2C19 inhibition | - | 0.7264 | 72.64% |
| CYP2D6 inhibition | - | 0.9253 | 92.53% |
| CYP1A2 inhibition | - | 0.6789 | 67.89% |
| CYP2C8 inhibition | - | 0.7965 | 79.65% |
| CYP inhibitory promiscuity | - | 0.8614 | 86.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.4689 | 46.89% |
| Eye corrosion | - | 0.9706 | 97.06% |
| Eye irritation | - | 0.7191 | 71.91% |
| Skin irritation | + | 0.5613 | 56.13% |
| Skin corrosion | - | 0.8387 | 83.87% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7092 | 70.92% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7166 | 71.66% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6582 | 65.82% |
| Acute Oral Toxicity (c) | III | 0.6025 | 60.25% |
| Estrogen receptor binding | - | 0.6045 | 60.45% |
| Androgen receptor binding | - | 0.6129 | 61.29% |
| Thyroid receptor binding | - | 0.6297 | 62.97% |
| Glucocorticoid receptor binding | - | 0.5062 | 50.62% |
| Aromatase binding | - | 0.4827 | 48.27% |
| PPAR gamma | + | 0.7080 | 70.80% |
| Honey bee toxicity | - | 0.9569 | 95.69% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8373 | 83.73% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.93% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.58% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.03% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.03% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.76% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.69% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.33% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.20% | 95.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.18% | 94.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.94% | 99.17% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.34% | 80.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683351 |
| LOTUS | LTS0096387 |
| wikiData | Q104991502 |