Aspernolide D
| Internal ID | b29da94c-0ca0-4660-97b1-7eed87792bc0 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl (2R)-2-[[3-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H26O9/c1-23(2,31)18(27)11-15-10-13(4-9-17(15)26)12-24(22(30)32-3)19(20(28)21(29)33-24)14-5-7-16(25)8-6-14/h4-10,18,25-28,31H,11-12H2,1-3H3/t18-,24+/m0/s1 |
| InChI Key | JICCDSOXRQWNCM-MHECFPHRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H26O9 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.75 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| RefChem:114983 |
| methyl (2R)-4-hydroxy-3-(4-hydroxyphenyl)-2-((2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl)methyl)-5-oxofuran-2-carboxylate |
| CHEBI:200574 |
| methyl (2R)-2-[[3-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxouran-2-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9742 | 97.42% |
| Caco-2 | - | 0.7146 | 71.46% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7544 | 75.44% |
| OATP2B1 inhibitior | + | 0.5727 | 57.27% |
| OATP1B1 inhibitior | + | 0.8895 | 88.95% |
| OATP1B3 inhibitior | + | 0.8244 | 82.44% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9707 | 97.07% |
| P-glycoprotein inhibitior | - | 0.5558 | 55.58% |
| P-glycoprotein substrate | - | 0.6326 | 63.26% |
| CYP3A4 substrate | + | 0.6234 | 62.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8614 | 86.14% |
| CYP3A4 inhibition | - | 0.7363 | 73.63% |
| CYP2C9 inhibition | - | 0.5080 | 50.80% |
| CYP2C19 inhibition | + | 0.5324 | 53.24% |
| CYP2D6 inhibition | - | 0.8874 | 88.74% |
| CYP1A2 inhibition | - | 0.6533 | 65.33% |
| CYP2C8 inhibition | + | 0.7836 | 78.36% |
| CYP inhibitory promiscuity | - | 0.6373 | 63.73% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5564 | 55.64% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.8344 | 83.44% |
| Skin irritation | - | 0.7749 | 77.49% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6104 | 61.04% |
| Micronuclear | + | 0.5559 | 55.59% |
| Hepatotoxicity | - | 0.5403 | 54.03% |
| skin sensitisation | - | 0.7840 | 78.40% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5972 | 59.72% |
| Acute Oral Toxicity (c) | I | 0.2954 | 29.54% |
| Estrogen receptor binding | + | 0.7335 | 73.35% |
| Androgen receptor binding | + | 0.7905 | 79.05% |
| Thyroid receptor binding | + | 0.6151 | 61.51% |
| Glucocorticoid receptor binding | + | 0.7539 | 75.39% |
| Aromatase binding | + | 0.6306 | 63.06% |
| PPAR gamma | + | 0.7018 | 70.18% |
| Honey bee toxicity | - | 0.7092 | 70.92% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.48% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.35% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.25% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.39% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.99% | 96.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 94.54% | 90.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.28% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.52% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.25% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.12% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.35% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.27% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.08% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.59% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.73% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.53% | 96.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.50% | 83.82% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.36% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.00% | 95.56% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.13% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.89% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.07% | 92.88% |
| CHEMBL1944 | P08473 | Neprilysin | 80.40% | 92.63% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.02% | 92.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46930025 |
| LOTUS | LTS0001992 |
| wikiData | Q77279209 |