N-[2-methyl-1-oxo-1-(2,5,5,8-tetramethyl-6,9-dioxo-7H-cyclopenta[g]indolizin-8-yl)propan-2-yl]acetamide
| Internal ID | 51612fa5-d520-40e9-89d8-961e3520e344 |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles |
| IUPAC Name | N-[2-methyl-1-oxo-1-(2,5,5,8-tetramethyl-6,9-dioxo-7H-cyclopenta[g]indolizin-8-yl)propan-2-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H26N2O4/c1-11-8-14-15-13(16(25)20(5,6)23(14)10-11)9-21(7,17(15)26)18(27)19(3,4)22-12(2)24/h8,10H,9H2,1-7H3,(H,22,24) |
| InChI Key | VWGCVXUECMOABY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26N2O4 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.18925731 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.33 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of N-[2-methyl-1-oxo-1-(2,5,5,8-tetramethyl-6,9-dioxo-7H-cyclopenta[g]indolizin-8-yl)propan-2-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/10b61010-8371-11ee-b589-1b2afca06493.jpg "2D Structure of N-[2-methyl-1-oxo-1-(2,5,5,8-tetramethyl-6,9-dioxo-7H-cyclopenta[g]indolizin-8-yl)propan-2-yl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9725 | 97.25% |
| Caco-2 | + | 0.5576 | 55.76% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6801 | 68.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9108 | 91.08% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.7472 | 74.72% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6393 | 63.93% |
| P-glycoprotein inhibitior | - | 0.6821 | 68.21% |
| P-glycoprotein substrate | - | 0.7349 | 73.49% |
| CYP3A4 substrate | + | 0.5696 | 56.96% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8930 | 89.30% |
| CYP3A4 inhibition | - | 0.7965 | 79.65% |
| CYP2C9 inhibition | + | 0.5173 | 51.73% |
| CYP2C19 inhibition | - | 0.5675 | 56.75% |
| CYP2D6 inhibition | - | 0.8448 | 84.48% |
| CYP1A2 inhibition | + | 0.5816 | 58.16% |
| CYP2C8 inhibition | - | 0.8530 | 85.30% |
| CYP inhibitory promiscuity | + | 0.6491 | 64.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5522 | 55.22% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9217 | 92.17% |
| Skin irritation | - | 0.7898 | 78.98% |
| Skin corrosion | - | 0.9200 | 92.00% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5299 | 52.99% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5252 | 52.52% |
| skin sensitisation | - | 0.8591 | 85.91% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7109 | 71.09% |
| Acute Oral Toxicity (c) | III | 0.4441 | 44.41% |
| Estrogen receptor binding | + | 0.6793 | 67.93% |
| Androgen receptor binding | + | 0.6500 | 65.00% |
| Thyroid receptor binding | + | 0.6425 | 64.25% |
| Glucocorticoid receptor binding | + | 0.6128 | 61.28% |
| Aromatase binding | + | 0.5257 | 52.57% |
| PPAR gamma | + | 0.6351 | 63.51% |
| Honey bee toxicity | - | 0.8858 | 88.58% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8724 | 87.24% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.91% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.91% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.27% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.44% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.18% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.57% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.23% | 96.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.05% | 90.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.29% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.00% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.94% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.69% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.61% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.37% | 93.04% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.81% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.61% | 94.42% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.72% | 93.40% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.48% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683168 |
| LOTUS | LTS0275363 |
| wikiData | Q105298064 |