3-Isobutylpropanamide-2-cyclopenten-1-one
| Internal ID | 4977fa57-36e2-4f5d-a767-47ec928c4ab3 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides |
| IUPAC Name | N-(2-methylpropyl)-3-(3-oxocyclopenten-1-yl)propanamide |
| SMILES (Canonical) | CC(C)CNC(=O)CCC1=CC(=O)CC1 |
| SMILES (Isomeric) | CC(C)CNC(=O)CCC1=CC(=O)CC1 |
| InChI | InChI=1S/C12H19NO2/c1-9(2)8-13-12(15)6-4-10-3-5-11(14)7-10/h7,9H,3-6,8H2,1-2H3,(H,13,15) |
| InChI Key | GAUYOQVQPYBTPO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H19NO2 |
| Molecular Weight | 209.28 g/mol |
| Exact Mass | 209.141578849 g/mol |
| Topological Polar Surface Area (TPSA) | 46.20 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.83 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| N-(2-methylpropyl)-3-(3-oxocyclopenten-1-yl)propanamide |
| RefChem:94479 |
| N-(2-Methylpropyl)-3-(3-oxocyclopent-1-en-1-yl)propanimidate |
| SCHEMBL16433198 |
| CHEBI:205476 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.7783 | 77.83% |
| Blood Brain Barrier | + | 0.8830 | 88.30% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7060 | 70.60% |
| OATP2B1 inhibitior | - | 0.8464 | 84.64% |
| OATP1B1 inhibitior | + | 0.9144 | 91.44% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 0.7672 | 76.72% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7372 | 73.72% |
| P-glycoprotein inhibitior | - | 0.9183 | 91.83% |
| P-glycoprotein substrate | - | 0.7842 | 78.42% |
| CYP3A4 substrate | - | 0.5882 | 58.82% |
| CYP2C9 substrate | - | 0.7759 | 77.59% |
| CYP2D6 substrate | - | 0.8891 | 88.91% |
| CYP3A4 inhibition | - | 0.9733 | 97.33% |
| CYP2C9 inhibition | - | 0.7219 | 72.19% |
| CYP2C19 inhibition | - | 0.7483 | 74.83% |
| CYP2D6 inhibition | - | 0.9011 | 90.11% |
| CYP1A2 inhibition | - | 0.7549 | 75.49% |
| CYP2C8 inhibition | - | 0.9703 | 97.03% |
| CYP inhibitory promiscuity | - | 0.8013 | 80.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6025 | 60.25% |
| Eye corrosion | - | 0.9492 | 94.92% |
| Eye irritation | - | 0.6642 | 66.42% |
| Skin irritation | - | 0.8004 | 80.04% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4197 | 41.97% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5179 | 51.79% |
| skin sensitisation | - | 0.8413 | 84.13% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7509 | 75.09% |
| Acute Oral Toxicity (c) | III | 0.6769 | 67.69% |
| Estrogen receptor binding | - | 0.9654 | 96.54% |
| Androgen receptor binding | - | 0.7743 | 77.43% |
| Thyroid receptor binding | - | 0.6304 | 63.04% |
| Glucocorticoid receptor binding | - | 0.8271 | 82.71% |
| Aromatase binding | - | 0.8419 | 84.19% |
| PPAR gamma | - | 0.6513 | 65.13% |
| Honey bee toxicity | - | 0.9527 | 95.27% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.5614 | 56.14% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.21% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.43% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.20% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.24% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.06% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.02% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.63% | 95.56% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 82.93% | 89.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.79% | 98.75% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.50% | 90.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.37% | 94.33% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 81.00% | 96.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.87% | 99.17% |
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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| PubChem | 11708293 |
| LOTUS | LTS0126368 |
| wikiData | Q77424731 |