Asperteretal E
| Internal ID | de98777e-1fc1-4a97-997a-4078265a2621 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-2-hydroxy-3-(4-hydroxyphenyl)-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H22O5/c1-22(2)10-9-15-11-13(3-8-18(15)27-22)12-17-19(21(25)26-20(17)24)14-4-6-16(23)7-5-14/h3-8,11,21,23,25H,9-10,12H2,1-2H3 |
| InChI Key | QCPXFZKWSHOJCI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H22O5 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.37 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| Asperteretal E |
| BDBM50453560 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9845 | 98.45% |
| Caco-2 | + | 0.6833 | 68.33% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8709 | 87.09% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8365 | 83.65% |
| OATP1B3 inhibitior | + | 0.9271 | 92.71% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8821 | 88.21% |
| P-glycoprotein inhibitior | + | 0.6059 | 60.59% |
| P-glycoprotein substrate | - | 0.6453 | 64.53% |
| CYP3A4 substrate | + | 0.6464 | 64.64% |
| CYP2C9 substrate | - | 0.6032 | 60.32% |
| CYP2D6 substrate | - | 0.8408 | 84.08% |
| CYP3A4 inhibition | - | 0.5906 | 59.06% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.5691 | 56.91% |
| CYP2D6 inhibition | - | 0.8100 | 81.00% |
| CYP1A2 inhibition | - | 0.6277 | 62.77% |
| CYP2C8 inhibition | + | 0.6605 | 66.05% |
| CYP inhibitory promiscuity | + | 0.6629 | 66.29% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4886 | 48.86% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.7505 | 75.05% |
| Skin irritation | - | 0.7109 | 71.09% |
| Skin corrosion | - | 0.9181 | 91.81% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5278 | 52.78% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6796 | 67.96% |
| skin sensitisation | - | 0.7932 | 79.32% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6446 | 64.46% |
| Acute Oral Toxicity (c) | I | 0.6546 | 65.46% |
| Estrogen receptor binding | + | 0.7821 | 78.21% |
| Androgen receptor binding | + | 0.7824 | 78.24% |
| Thyroid receptor binding | + | 0.5886 | 58.86% |
| Glucocorticoid receptor binding | + | 0.6041 | 60.41% |
| Aromatase binding | - | 0.4913 | 49.13% |
| PPAR gamma | + | 0.7739 | 77.39% |
| Honey bee toxicity | - | 0.7169 | 71.69% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.81% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.23% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.20% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.14% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.79% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.24% | 95.89% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 90.23% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.04% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.55% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.66% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.24% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.82% | 94.00% |
| CHEMBL1944 | P08473 | Neprilysin | 87.27% | 92.63% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.09% | 91.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.35% | 93.99% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.70% | 93.40% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.31% | 99.35% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.78% | 89.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.73% | 97.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.16% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.83% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145964658 |
| LOTUS | LTS0018091 |
| wikiData | Q105218439 |