Asperfuranone
| Internal ID | 929ecfdf-3119-4a4d-9e31-dd412b0f1118 |
| Taxonomy | Organoheterocyclic compounds > Isobenzofurans |
| IUPAC Name | (5S,6R)-1-[(2E,4E,6S)-4,6-dimethylocta-2,4-dienoyl]-5,6-dihydroxy-5-methyl-6,7-dihydro-2-benzofuran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H24O5/c1-5-11(2)8-12(3)6-7-15(20)17-13-9-16(21)19(4,23)18(22)14(13)10-24-17/h6-8,10-11,16,21,23H,5,9H2,1-4H3/b7-6+,12-8+/t11-,16+,19-/m0/s1 |
| InChI Key | ZNGSMORVYUMUDS-BYQFYWKXSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C19H24O5 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 87.70 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.86 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| (5S,6R)-1-[(2E,4E,6S)-4,6-dimethylocta-2,4-dienoyl]-5,6-dihydroxy-5-methyl-6,7-dihydro-2-benzofuran-4(5H)-one |
| CHEBI:64397 |
| Q27133261 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | - | 0.5331 | 53.31% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5886 | 58.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8567 | 85.67% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6619 | 66.19% |
| P-glycoprotein inhibitior | - | 0.7863 | 78.63% |
| P-glycoprotein substrate | - | 0.5960 | 59.60% |
| CYP3A4 substrate | + | 0.5884 | 58.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.6458 | 64.58% |
| CYP2C9 inhibition | - | 0.6692 | 66.92% |
| CYP2C19 inhibition | - | 0.7130 | 71.30% |
| CYP2D6 inhibition | - | 0.9174 | 91.74% |
| CYP1A2 inhibition | + | 0.5101 | 51.01% |
| CYP2C8 inhibition | - | 0.7219 | 72.19% |
| CYP inhibitory promiscuity | - | 0.7691 | 76.91% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5268 | 52.68% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9515 | 95.15% |
| Skin irritation | - | 0.6001 | 60.01% |
| Skin corrosion | - | 0.8934 | 89.34% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6981 | 69.81% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5031 | 50.31% |
| skin sensitisation | - | 0.6525 | 65.25% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4612 | 46.12% |
| Acute Oral Toxicity (c) | III | 0.4450 | 44.50% |
| Estrogen receptor binding | + | 0.7533 | 75.33% |
| Androgen receptor binding | - | 0.4835 | 48.35% |
| Thyroid receptor binding | + | 0.6826 | 68.26% |
| Glucocorticoid receptor binding | + | 0.7703 | 77.03% |
| Aromatase binding | + | 0.6577 | 65.77% |
| PPAR gamma | + | 0.8201 | 82.01% |
| Honey bee toxicity | - | 0.8092 | 80.92% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9826 | 98.26% |
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 | 97.78% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.37% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.73% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.15% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.30% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.93% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.20% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.09% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.62% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.37% | 89.34% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.61% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.53% | 91.19% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.39% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.97% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.39% | 97.28% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.96% | 85.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.16% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.60% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.56% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.06% | 97.09% |
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 | 56955920 |
| LOTUS | LTS0039326 |
| wikiData | Q27133261 |