Methyl 4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]butanoate
| Internal ID | e079c240-8da1-4919-a0e3-a2031ebbad20 |
| 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 | methyl 4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H25NO8/c1-10-19(28)17(12(3)25)21-18(20(10)29)23(4)14(32-21)9-13(26)16(22(23)30)11(2)24-8-6-7-15(27)31-5/h9,24,28-29H,6-8H2,1-5H3 |
| InChI Key | CJVLALQQMVPNHI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H25NO8 |
| Molecular Weight | 443.40 g/mol |
| Exact Mass | 443.15801676 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.11 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of Methyl 4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/8b0e56a0-7f4f-11ee-b11a-43012d059d34.jpg "2D Structure of Methyl 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 | + | 0.9836 | 98.36% |
| Caco-2 | - | 0.5766 | 57.66% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6567 | 65.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.4074 | 40.74% |
| OATP1B3 inhibitior | + | 0.9254 | 92.54% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7858 | 78.58% |
| P-glycoprotein inhibitior | - | 0.6028 | 60.28% |
| P-glycoprotein substrate | + | 0.5853 | 58.53% |
| CYP3A4 substrate | + | 0.6567 | 65.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8531 | 85.31% |
| CYP3A4 inhibition | - | 0.7209 | 72.09% |
| CYP2C9 inhibition | - | 0.7275 | 72.75% |
| CYP2C19 inhibition | - | 0.7716 | 77.16% |
| CYP2D6 inhibition | - | 0.8199 | 81.99% |
| CYP1A2 inhibition | - | 0.5290 | 52.90% |
| CYP2C8 inhibition | + | 0.5170 | 51.70% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4836 | 48.36% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.8446 | 84.46% |
| Skin irritation | - | 0.7427 | 74.27% |
| Skin corrosion | - | 0.9216 | 92.16% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6148 | 61.48% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5462 | 54.62% |
| skin sensitisation | - | 0.8323 | 83.23% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7536 | 75.36% |
| Acute Oral Toxicity (c) | III | 0.5324 | 53.24% |
| Estrogen receptor binding | + | 0.7123 | 71.23% |
| Androgen receptor binding | + | 0.6504 | 65.04% |
| Thyroid receptor binding | - | 0.5306 | 53.06% |
| Glucocorticoid receptor binding | + | 0.6154 | 61.54% |
| Aromatase binding | + | 0.6636 | 66.36% |
| PPAR gamma | + | 0.6412 | 64.12% |
| Honey bee toxicity | - | 0.8505 | 85.05% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8602 | 86.02% |
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 | 99.50% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.05% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.62% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.40% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.21% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.10% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.82% | 94.73% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 88.68% | 85.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.71% | 83.82% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.59% | 85.30% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.57% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.53% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.39% | 86.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.24% | 95.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.42% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.69% | 96.90% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.01% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162816087 |
| LOTUS | LTS0017471 |
| wikiData | Q103817793 |