(E,4S)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4-dimethyloct-2-enamide
| Internal ID | 675dae7c-4957-408d-9423-4d653aa54c51 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (E,4S)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4-dimethyloct-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H34N2O7/c1-4-5-10-17(2)15-18(3)27(35)29-19-16-28(36,26-25(37-26)24(19)34)14-9-7-6-8-11-22(33)30-23-20(31)12-13-21(23)32/h6-9,11,14-17,25-26,31,36H,4-5,10,12-13H2,1-3H3,(H,29,35)(H,30,33)/b7-6+,11-8+,14-9+,18-15+/t17-,25+,26+,28-/m0/s1 |
| InChI Key | ZGICGDCGECBVTD-KOWWZHDJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H34N2O7 |
| Molecular Weight | 510.60 g/mol |
| Exact Mass | 510.23660143 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.76 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of (E,4S)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4-dimethyloct-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/62cf6ae0-8626-11ee-ba2b-b9cb2e18de84.jpg "2D Structure of (E,4S)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4-dimethyloct-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6837 | 68.37% |
| Caco-2 | - | 0.8376 | 83.76% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5385 | 53.85% |
| OATP2B1 inhibitior | - | 0.5691 | 56.91% |
| OATP1B1 inhibitior | + | 0.8610 | 86.10% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.9246 | 92.46% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | + | 0.9452 | 94.52% |
| P-glycoprotein inhibitior | + | 0.7092 | 70.92% |
| P-glycoprotein substrate | + | 0.6246 | 62.46% |
| CYP3A4 substrate | + | 0.6921 | 69.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8870 | 88.70% |
| CYP3A4 inhibition | - | 0.5348 | 53.48% |
| CYP2C9 inhibition | - | 0.6928 | 69.28% |
| CYP2C19 inhibition | - | 0.6794 | 67.94% |
| CYP2D6 inhibition | - | 0.8989 | 89.89% |
| CYP1A2 inhibition | - | 0.7863 | 78.63% |
| CYP2C8 inhibition | + | 0.5223 | 52.23% |
| CYP inhibitory promiscuity | - | 0.6673 | 66.73% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5877 | 58.77% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9449 | 94.49% |
| Skin irritation | - | 0.7304 | 73.04% |
| Skin corrosion | - | 0.9132 | 91.32% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8026 | 80.26% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5335 | 53.35% |
| skin sensitisation | - | 0.8224 | 82.24% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.7849 | 78.49% |
| Acute Oral Toxicity (c) | III | 0.5129 | 51.29% |
| Estrogen receptor binding | + | 0.7376 | 73.76% |
| Androgen receptor binding | + | 0.6983 | 69.83% |
| Thyroid receptor binding | + | 0.5596 | 55.96% |
| Glucocorticoid receptor binding | + | 0.6816 | 68.16% |
| Aromatase binding | + | 0.6151 | 61.51% |
| PPAR gamma | + | 0.7316 | 73.16% |
| Honey bee toxicity | - | 0.8506 | 85.06% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7842 | 78.42% |
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 | 98.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.16% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.64% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.23% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.19% | 98.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.69% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.81% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.41% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.63% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.46% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.30% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.97% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.79% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.55% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.53% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.26% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.44% | 90.17% |
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 | 139587591 |
| LOTUS | LTS0055531 |
| wikiData | Q72488229 |