Aspernolide A
| Internal ID | dabec2e5-7aee-45d7-8420-4a0878c3d89a |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | methyl (2R)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H24O7/c1-23(2)11-10-16-12-14(4-9-18(16)30-23)13-24(22(28)29-3)19(20(26)21(27)31-24)15-5-7-17(25)8-6-15/h4-9,12,25-26H,10-11,13H2,1-3H3/t24-/m1/s1 |
| InChI Key | YCHNFUWRXHTAFK-XMMPIXPASA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C24H24O7 |
| Molecular Weight | 424.40 g/mol |
| Exact Mass | 424.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.48 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEMBL4068225 |
| BDBM50453563 |
| methyl (2R)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate |
| methyl (2R)-2-[(2,2-dimethylchroman-6-yl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxo-furan-2-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9673 | 96.73% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8276 | 82.76% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8533 | 85.33% |
| OATP1B3 inhibitior | - | 0.3140 | 31.40% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9546 | 95.46% |
| P-glycoprotein inhibitior | + | 0.6613 | 66.13% |
| P-glycoprotein substrate | - | 0.6073 | 60.73% |
| CYP3A4 substrate | + | 0.6624 | 66.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8384 | 83.84% |
| CYP3A4 inhibition | - | 0.5800 | 58.00% |
| CYP2C9 inhibition | - | 0.5917 | 59.17% |
| CYP2C19 inhibition | - | 0.6693 | 66.93% |
| CYP2D6 inhibition | - | 0.8772 | 87.72% |
| CYP1A2 inhibition | - | 0.6646 | 66.46% |
| CYP2C8 inhibition | + | 0.8072 | 80.72% |
| CYP inhibitory promiscuity | + | 0.5173 | 51.73% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4385 | 43.85% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.7127 | 71.27% |
| Skin irritation | - | 0.7325 | 73.25% |
| Skin corrosion | - | 0.9299 | 92.99% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7695 | 76.95% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5976 | 59.76% |
| skin sensitisation | - | 0.8496 | 84.96% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6962 | 69.62% |
| Acute Oral Toxicity (c) | I | 0.7239 | 72.39% |
| Estrogen receptor binding | + | 0.8619 | 86.19% |
| Androgen receptor binding | + | 0.8157 | 81.57% |
| Thyroid receptor binding | + | 0.6093 | 60.93% |
| Glucocorticoid receptor binding | + | 0.7996 | 79.96% |
| Aromatase binding | + | 0.6522 | 65.22% |
| PPAR gamma | + | 0.7702 | 77.02% |
| Honey bee toxicity | - | 0.7593 | 75.93% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 | 99.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.91% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.43% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.73% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.54% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.13% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.13% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.44% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.29% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.94% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.76% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.20% | 98.75% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 84.07% | 97.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.05% | 97.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.70% | 83.82% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.56% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.30% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.66% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.37% | 94.73% |
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 | 25265784 |
| LOTUS | LTS0002428 |
| wikiData | Q77479172 |