Aspernolide F
| Internal ID | 72d88630-98b9-4af4-9094-60b7138860d4 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl (2R)-4-ethoxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate |
| SMILES (Canonical) | CCOC1=C(C(OC1=O)(CC2=CC(=C(C=C2)O)CC=C(C)C)C(=O)OC)C3=CC=C(C=C3)O |
| SMILES (Isomeric) | CCOC1=C([C@](OC1=O)(CC2=CC(=C(C=C2)O)CC=C(C)C)C(=O)OC)C3=CC=C(C=C3)O |
| InChI | InChI=1S/C26H28O7/c1-5-32-23-22(18-9-11-20(27)12-10-18)26(25(30)31-4,33-24(23)29)15-17-7-13-21(28)19(14-17)8-6-16(2)3/h6-7,9-14,27-28H,5,8,15H2,1-4H3/t26-/m1/s1 |
| InChI Key | DQKWENVYPMUZIN-AREMUKBSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H28O7 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.07 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| methyl (2R)-4-ethoxy-2-((4-hydroxy-3-(3-methylbut-2-enyl)phenyl)methyl)-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate |
| methyl (2R)-4-ethoxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate |
| RefChem:114985 |
| CHEBI:217160 |
| methyl (2R)-4-ethoxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxouran-2-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | - | 0.5858 | 58.58% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8675 | 86.75% |
| OATP2B1 inhibitior | - | 0.8637 | 86.37% |
| OATP1B1 inhibitior | + | 0.9014 | 90.14% |
| OATP1B3 inhibitior | + | 0.7978 | 79.78% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8364 | 83.64% |
| BSEP inhibitior | + | 0.9535 | 95.35% |
| P-glycoprotein inhibitior | + | 0.8634 | 86.34% |
| P-glycoprotein substrate | - | 0.6054 | 60.54% |
| CYP3A4 substrate | + | 0.6541 | 65.41% |
| CYP2C9 substrate | - | 0.8019 | 80.19% |
| CYP2D6 substrate | - | 0.8484 | 84.84% |
| CYP3A4 inhibition | - | 0.7003 | 70.03% |
| CYP2C9 inhibition | + | 0.7053 | 70.53% |
| CYP2C19 inhibition | + | 0.5969 | 59.69% |
| CYP2D6 inhibition | - | 0.9229 | 92.29% |
| CYP1A2 inhibition | + | 0.5243 | 52.43% |
| CYP2C8 inhibition | + | 0.8338 | 83.38% |
| CYP inhibitory promiscuity | + | 0.6673 | 66.73% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6087 | 60.87% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.8388 | 83.88% |
| Skin irritation | - | 0.8264 | 82.64% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6934 | 69.34% |
| Micronuclear | + | 0.5174 | 51.74% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7665 | 76.65% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4736 | 47.36% |
| Estrogen receptor binding | + | 0.8756 | 87.56% |
| Androgen receptor binding | + | 0.8442 | 84.42% |
| Thyroid receptor binding | + | 0.6360 | 63.60% |
| Glucocorticoid receptor binding | + | 0.8226 | 82.26% |
| Aromatase binding | + | 0.6102 | 61.02% |
| PPAR gamma | + | 0.7587 | 75.87% |
| Honey bee toxicity | - | 0.7249 | 72.49% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.43% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.39% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.78% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.31% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.34% | 95.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.56% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.85% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.49% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.40% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.74% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.41% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.86% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.33% | 96.95% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.08% | 90.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.06% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.92% | 97.28% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.65% | 93.10% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.79% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.01% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132556697 |
| LOTUS | LTS0169961 |
| wikiData | Q104987007 |