3a-[2-(2,5-Dihydroxyphenyl)-2-oxoethyl]-6a-(dimethoxymethyl)-6-ethoxy-1,4,5,6-tetrahydrocyclopenta[c]furan-3-one
| Internal ID | 78600d91-a0fd-4748-b5c5-d15876f055c4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 3a-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-6a-(dimethoxymethyl)-6-ethoxy-1,4,5,6-tetrahydrocyclopenta[c]furan-3-one |
| SMILES (Canonical) | CCOC1CCC2(C1(COC2=O)C(OC)OC)CC(=O)C3=C(C=CC(=C3)O)O |
| SMILES (Isomeric) | CCOC1CCC2(C1(COC2=O)C(OC)OC)CC(=O)C3=C(C=CC(=C3)O)O |
| InChI | InChI=1S/C20H26O8/c1-4-27-16-7-8-19(10-15(23)13-9-12(21)5-6-14(13)22)17(24)28-11-20(16,19)18(25-2)26-3/h5-6,9,16,18,21-22H,4,7-8,10-11H2,1-3H3 |
| InChI Key | FKTBPUPWFHCNQN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O8 |
| Molecular Weight | 394.40 g/mol |
| Exact Mass | 394.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 3a-[2-(2,5-Dihydroxyphenyl)-2-oxoethyl]-6a-(dimethoxymethyl)-6-ethoxy-1,4,5,6-tetrahydrocyclopenta[c]furan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/4207b2e0-8617-11ee-ac68-91fdbfd55b8f.jpg "2D Structure of 3a-[2-(2,5-Dihydroxyphenyl)-2-oxoethyl]-6a-(dimethoxymethyl)-6-ethoxy-1,4,5,6-tetrahydrocyclopenta[c]furan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9561 | 95.61% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8709 | 87.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8960 | 89.60% |
| OATP1B3 inhibitior | + | 0.9484 | 94.84% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.5701 | 57.01% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.5911 | 59.11% |
| CYP3A4 substrate | + | 0.6176 | 61.76% |
| CYP2C9 substrate | + | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.8753 | 87.53% |
| CYP3A4 inhibition | - | 0.7570 | 75.70% |
| CYP2C9 inhibition | - | 0.6473 | 64.73% |
| CYP2C19 inhibition | - | 0.5074 | 50.74% |
| CYP2D6 inhibition | - | 0.9393 | 93.93% |
| CYP1A2 inhibition | - | 0.5749 | 57.49% |
| CYP2C8 inhibition | + | 0.5213 | 52.13% |
| CYP inhibitory promiscuity | - | 0.6983 | 69.83% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8443 | 84.43% |
| Carcinogenicity (trinary) | Non-required | 0.6017 | 60.17% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.8420 | 84.20% |
| Skin irritation | - | 0.8499 | 84.99% |
| Skin corrosion | - | 0.9601 | 96.01% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3725 | 37.25% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5993 | 59.93% |
| skin sensitisation | - | 0.8900 | 89.00% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5776 | 57.76% |
| Acute Oral Toxicity (c) | III | 0.3848 | 38.48% |
| Estrogen receptor binding | + | 0.8770 | 87.70% |
| Androgen receptor binding | + | 0.7108 | 71.08% |
| Thyroid receptor binding | + | 0.6665 | 66.65% |
| Glucocorticoid receptor binding | + | 0.7604 | 76.04% |
| Aromatase binding | + | 0.6724 | 67.24% |
| PPAR gamma | + | 0.7557 | 75.57% |
| Honey bee toxicity | - | 0.8308 | 83.08% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9594 | 95.94% |
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 | 98.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.81% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.27% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.57% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.98% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.05% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.19% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.37% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.21% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.42% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.44% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.65% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.08% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.41% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.30% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.68% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162983507 |
| LOTUS | LTS0162740 |
| wikiData | Q104166499 |