Ethyl 4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]butanoate
| Internal ID | 51af2792-e6e1-452f-9d55-363a03dd165c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives |
| IUPAC Name | ethyl 4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]butanoate |
| SMILES (Canonical) | CCOC(=O)CCCNC(=C1C(=O)C=C2C(C1=O)(C3=C(C(=C(C(=C3O2)C(=O)C)O)C)O)C)C |
| SMILES (Isomeric) | CCOC(=O)CCCNC(=C1C(=O)C=C2C(C1=O)(C3=C(C(=C(C(=C3O2)C(=O)C)O)C)O)C)C |
| InChI | InChI=1S/C24H27NO8/c1-6-32-16(28)8-7-9-25-12(3)17-14(27)10-15-24(5,23(17)31)19-21(30)11(2)20(29)18(13(4)26)22(19)33-15/h10,25,29-30H,6-9H2,1-5H3 |
| InChI Key | MKICBVRSWZVTPN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H27NO8 |
| Molecular Weight | 457.50 g/mol |
| Exact Mass | 457.17366682 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of Ethyl 4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/7e8330e0-7f13-11ee-a2b0-3540a92bda79.jpg "2D Structure of Ethyl 4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | - | 0.5975 | 59.75% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8054 | 80.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3875 | 38.75% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8539 | 85.39% |
| P-glycoprotein inhibitior | - | 0.5307 | 53.07% |
| P-glycoprotein substrate | + | 0.5405 | 54.05% |
| CYP3A4 substrate | + | 0.6670 | 66.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8531 | 85.31% |
| CYP3A4 inhibition | - | 0.6068 | 60.68% |
| CYP2C9 inhibition | - | 0.8086 | 80.86% |
| CYP2C19 inhibition | - | 0.7546 | 75.46% |
| CYP2D6 inhibition | - | 0.8229 | 82.29% |
| CYP1A2 inhibition | - | 0.6155 | 61.55% |
| CYP2C8 inhibition | + | 0.5510 | 55.10% |
| CYP inhibitory promiscuity | + | 0.5487 | 54.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5042 | 50.42% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.8131 | 81.31% |
| Skin irritation | - | 0.7322 | 73.22% |
| Skin corrosion | - | 0.9337 | 93.37% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6604 | 66.04% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8395 | 83.95% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7526 | 75.26% |
| Acute Oral Toxicity (c) | III | 0.5832 | 58.32% |
| Estrogen receptor binding | + | 0.7080 | 70.80% |
| Androgen receptor binding | + | 0.6328 | 63.28% |
| Thyroid receptor binding | - | 0.5300 | 53.00% |
| Glucocorticoid receptor binding | + | 0.6696 | 66.96% |
| Aromatase binding | + | 0.6474 | 64.74% |
| PPAR gamma | + | 0.5920 | 59.20% |
| Honey bee toxicity | - | 0.8311 | 83.11% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9795 | 97.95% |
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 | 98.84% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.55% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.66% | 85.30% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.36% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.07% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.33% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.58% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.44% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.36% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.90% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.06% | 94.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.87% | 95.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.85% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.32% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.92% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.45% | 96.90% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.91% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.65% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.57% | 93.56% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.05% | 85.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162881199 |
| LOTUS | LTS0227381 |
| wikiData | Q104171770 |