Aspernolide H
| Internal ID | 3d54f210-6c38-4ddc-b285-89c8e171445e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl (2R)-2-[[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate |
| SMILES (Canonical) | CC(C)(C(CC1=C(C=CC(=C1)CC2(C(=C(C(=O)O2)OC)C3=CC=C(C=C3)O)C(=O)OC)O)O)O |
| SMILES (Isomeric) | CC(C)([C@@H](CC1=C(C=CC(=C1)C[C@@]2(C(=C(C(=O)O2)OC)C3=CC=C(C=C3)O)C(=O)OC)O)O)O |
| InChI | InChI=1S/C25H28O9/c1-24(2,31)19(28)12-16-11-14(5-10-18(16)27)13-25(23(30)33-4)20(21(32-3)22(29)34-25)15-6-8-17(26)9-7-15/h5-11,19,26-28,31H,12-13H2,1-4H3/t19-,25-/m1/s1 |
| InChI Key | DOBNLAOKYKLRPS-KBMIEXCESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H28O9 |
| Molecular Weight | 472.50 g/mol |
| Exact Mass | 472.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.84 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| methyl (2R)-2-[[3-[(2R)-2,3-dihydroxy-3-methyl-butyl]-4-hydroxy-phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxo-furan-2-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | - | 0.6688 | 66.88% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7654 | 76.54% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8973 | 89.73% |
| OATP1B3 inhibitior | + | 0.8017 | 80.17% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9684 | 96.84% |
| P-glycoprotein inhibitior | + | 0.5974 | 59.74% |
| P-glycoprotein substrate | - | 0.6030 | 60.30% |
| CYP3A4 substrate | + | 0.6400 | 64.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8430 | 84.30% |
| CYP3A4 inhibition | - | 0.7636 | 76.36% |
| CYP2C9 inhibition | - | 0.5429 | 54.29% |
| CYP2C19 inhibition | - | 0.5149 | 51.49% |
| CYP2D6 inhibition | - | 0.9108 | 91.08% |
| CYP1A2 inhibition | - | 0.7116 | 71.16% |
| CYP2C8 inhibition | + | 0.7788 | 77.88% |
| CYP inhibitory promiscuity | - | 0.7160 | 71.60% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5599 | 55.99% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.8418 | 84.18% |
| Skin irritation | - | 0.7858 | 78.58% |
| Skin corrosion | - | 0.9418 | 94.18% |
| Ames mutagenesis | + | 0.5046 | 50.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7565 | 75.65% |
| Micronuclear | + | 0.5559 | 55.59% |
| Hepatotoxicity | - | 0.5653 | 56.53% |
| skin sensitisation | - | 0.7596 | 75.96% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6834 | 68.34% |
| Acute Oral Toxicity (c) | III | 0.3787 | 37.87% |
| Estrogen receptor binding | + | 0.7494 | 74.94% |
| Androgen receptor binding | + | 0.8135 | 81.35% |
| Thyroid receptor binding | + | 0.6454 | 64.54% |
| Glucocorticoid receptor binding | + | 0.8071 | 80.71% |
| Aromatase binding | + | 0.6178 | 61.78% |
| PPAR gamma | + | 0.6633 | 66.33% |
| Honey bee toxicity | - | 0.7189 | 71.89% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9971 | 99.71% |
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 | 99.57% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.24% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.23% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.79% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.41% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.80% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.99% | 98.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 93.71% | 90.93% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.78% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.58% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.32% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.96% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.85% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.58% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.45% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.63% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.84% | 96.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.96% | 97.28% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.07% | 92.88% |
| CHEMBL1944 | P08473 | Neprilysin | 82.10% | 92.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.98% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 134816081 |
| LOTUS | LTS0178341 |
| wikiData | Q77509632 |