(2E)-(+)-3-(5-(Acetyloxy)-4,5-dihydro-3-furanyl)-N-(2-hydroxy-5-oxo-1-cyclopenten-1-yl)-2-propenamide
| Internal ID | 281e689e-1aff-49ad-be89-5dddd6d9f05c |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans |
| IUPAC Name | [4-[(E)-3-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-3-oxoprop-1-enyl]-2,3-dihydrofuran-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H15NO6/c1-8(16)21-13-6-9(7-20-13)2-5-12(19)15-14-10(17)3-4-11(14)18/h2,5,7,13,17H,3-4,6H2,1H3,(H,15,19)/b5-2+ |
| InChI Key | VKXPFUZQXMQEDU-GORDUTHDSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C14H15NO6 |
| Molecular Weight | 293.27 g/mol |
| Exact Mass | 293.08993720 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.98 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| DTXSID201113107 |
| (2E)-(+)-3-[5-(Acetyloxy)-4,5-dihydro-3-furanyl]-N-(2-hydroxy-5-oxo-1-cyclopenten-1-yl)-2-propenamide |
| (2E)-(+)-3-(5-(Acetyloxy)-4,5-dihydro-3-furanyl)-N-(2-hydroxy-5-oxo-1-cyclopenten-1-yl)-2-propenamide |
| RefChem:1049745 |
| DTXCID901544705 |
| Antibiotic S 551II |
| (E)-4-(3-((2-hydroxy-5-oxocyclopent-1-en-1-yl)amino)-3-oxoprop-1-en-1-yl)-2,3-dihydrofuran-2-yl acetate |
| [4-[(E)-3-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-3-oxoprop-1-enyl]-2,3-dihydrofuran-2-yl] acetate |
| Alkaloid AM 6201 |
| Antibiotic AM 6201 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6202 | 62.02% |
| Caco-2 | - | 0.8220 | 82.20% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7366 | 73.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8700 | 87.00% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | - | 0.7397 | 73.97% |
| P-glycoprotein inhibitior | - | 0.8849 | 88.49% |
| P-glycoprotein substrate | - | 0.7375 | 73.75% |
| CYP3A4 substrate | + | 0.6077 | 60.77% |
| CYP2C9 substrate | - | 0.8050 | 80.50% |
| CYP2D6 substrate | - | 0.8764 | 87.64% |
| CYP3A4 inhibition | - | 0.9736 | 97.36% |
| CYP2C9 inhibition | - | 0.8125 | 81.25% |
| CYP2C19 inhibition | - | 0.8297 | 82.97% |
| CYP2D6 inhibition | - | 0.9339 | 93.39% |
| CYP1A2 inhibition | - | 0.8412 | 84.12% |
| CYP2C8 inhibition | - | 0.6629 | 66.29% |
| CYP inhibitory promiscuity | - | 0.8995 | 89.95% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9425 | 94.25% |
| Carcinogenicity (trinary) | Non-required | 0.5698 | 56.98% |
| Eye corrosion | - | 0.9802 | 98.02% |
| Eye irritation | - | 0.9039 | 90.39% |
| Skin irritation | - | 0.7746 | 77.46% |
| Skin corrosion | - | 0.9186 | 91.86% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6105 | 61.05% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.7394 | 73.94% |
| skin sensitisation | - | 0.8828 | 88.28% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7450 | 74.50% |
| Acute Oral Toxicity (c) | III | 0.5752 | 57.52% |
| Estrogen receptor binding | + | 0.5806 | 58.06% |
| Androgen receptor binding | - | 0.4845 | 48.45% |
| Thyroid receptor binding | + | 0.6223 | 62.23% |
| Glucocorticoid receptor binding | - | 0.5573 | 55.73% |
| Aromatase binding | + | 0.7188 | 71.88% |
| PPAR gamma | + | 0.6846 | 68.46% |
| Honey bee toxicity | - | 0.8120 | 81.20% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.5445 | 54.45% |
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 | 96.12% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.18% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.68% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.34% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.64% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.77% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.66% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.86% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.47% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.94% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.59% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.90% | 94.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.48% | 95.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.30% | 96.09% |
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 | 6439115 |
| LOTUS | LTS0269861 |
| wikiData | Q105288202 |