Aspulvinone E
| Internal ID | eb823dcf-9d3a-43b1-8ef9-79efb509746e |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | (5Z)-4-hydroxy-3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/b14-9- |
| InChI Key | BNNVVTQUWNGKPH-ZROIWOOFSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C17H12O5 |
| Molecular Weight | 296.27 g/mol |
| Exact Mass | 296.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.96 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 49637-60-7 |
| Aspergillide B1 |
| G24NR54FG4 |
| CHEBI:17704 |
| (5Z)-4-Hydroxy-3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylene]-2(5H)-furanone |
| (5Z)-4-Hydroxy-3-(4-hydroxyphenyl)-5-((4-hydroxyphenyl)methylene)-2(5H)-furanone |
| 2(5H)-Furanone, 4-hydroxy-3-(4-hydroxyphenyl)-5-((4-hydroxyphenyl)methylene)-, (5Z)- |
| (5Z)-4-hydroxy-3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]furan-2(5H)-one |
| (5Z)-4-hydroxy-5-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)furan-2(5H)-one |
| (5Z)-4-hydroxy-3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]furan-2-one |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | - | 0.5501 | 55.01% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6912 | 69.12% |
| OATP2B1 inhibitior | - | 0.7029 | 70.29% |
| OATP1B1 inhibitior | + | 0.8976 | 89.76% |
| OATP1B3 inhibitior | + | 0.8460 | 84.60% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7938 | 79.38% |
| P-glycoprotein inhibitior | - | 0.7902 | 79.02% |
| P-glycoprotein substrate | - | 0.9838 | 98.38% |
| CYP3A4 substrate | - | 0.5933 | 59.33% |
| CYP2C9 substrate | - | 0.8121 | 81.21% |
| CYP2D6 substrate | - | 0.8846 | 88.46% |
| CYP3A4 inhibition | - | 0.7396 | 73.96% |
| CYP2C9 inhibition | + | 0.5548 | 55.48% |
| CYP2C19 inhibition | - | 0.5402 | 54.02% |
| CYP2D6 inhibition | - | 0.9495 | 94.95% |
| CYP1A2 inhibition | - | 0.5377 | 53.77% |
| CYP2C8 inhibition | + | 0.4573 | 45.73% |
| CYP inhibitory promiscuity | + | 0.8892 | 88.92% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Danger | 0.4800 | 48.00% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | + | 0.9371 | 93.71% |
| Skin irritation | - | 0.5969 | 59.69% |
| Skin corrosion | - | 0.9606 | 96.06% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8448 | 84.48% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6798 | 67.98% |
| skin sensitisation | - | 0.6774 | 67.74% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7371 | 73.71% |
| Acute Oral Toxicity (c) | III | 0.4914 | 49.14% |
| Estrogen receptor binding | + | 0.7949 | 79.49% |
| Androgen receptor binding | + | 0.9066 | 90.66% |
| Thyroid receptor binding | + | 0.6816 | 68.16% |
| Glucocorticoid receptor binding | + | 0.8245 | 82.45% |
| Aromatase binding | + | 0.7053 | 70.53% |
| PPAR gamma | + | 0.8494 | 84.94% |
| Honey bee toxicity | - | 0.8791 | 87.91% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 |
|---|---|---|---|---|
| CHEMBL242 | Q92731 | Estrogen receptor beta | 94.07% | 98.35% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.26% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.32% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.06% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.34% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.06% | 89.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.83% | 83.57% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.90% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.99% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.20% | 93.10% |
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 | 54675753 |
| LOTUS | LTS0199250 |
| wikiData | Q27102544 |