(4R,5S)-5-acetyl-3,5-dimethoxy-2-methyl-4-[(2R)-2-methylbutanoyl]cyclopent-2-en-1-one
| Internal ID | c1363c0e-00b0-46f2-a804-73bf9b519437 |
| Taxonomy | Organic acids and derivatives > Vinylogous esters |
| IUPAC Name | (4R,5S)-5-acetyl-3,5-dimethoxy-2-methyl-4-[(2R)-2-methylbutanoyl]cyclopent-2-en-1-one |
| SMILES (Canonical) | CCC(C)C(=O)C1C(=C(C(=O)C1(C(=O)C)OC)C)OC |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)[C@@H]1C(=C(C(=O)[C@]1(C(=O)C)OC)C)OC |
| InChI | InChI=1S/C15H22O5/c1-7-8(2)12(17)11-13(19-5)9(3)14(18)15(11,20-6)10(4)16/h8,11H,7H2,1-6H3/t8-,11-,15-/m1/s1 |
| InChI Key | MZTWYWVCDNKYDG-BGFNQPPGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O5 |
| Molecular Weight | 282.33 g/mol |
| Exact Mass | 282.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (4R,5S)-5-acetyl-3,5-dimethoxy-2-methyl-4-[(2R)-2-methylbutanoyl]cyclopent-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/4r5s-5-acetyl-35-dimethoxy-2-methyl-4-2r-2-methylbutanoylcyclopent-2-en-1-one.jpg "2D Structure of (4R,5S)-5-acetyl-3,5-dimethoxy-2-methyl-4-[(2R)-2-methylbutanoyl]cyclopent-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.5670 | 56.70% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6997 | 69.97% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.8874 | 88.74% |
| OATP1B3 inhibitior | + | 0.9635 | 96.35% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8421 | 84.21% |
| P-glycoprotein inhibitior | - | 0.7690 | 76.90% |
| P-glycoprotein substrate | - | 0.8246 | 82.46% |
| CYP3A4 substrate | - | 0.5148 | 51.48% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8560 | 85.60% |
| CYP3A4 inhibition | - | 0.8338 | 83.38% |
| CYP2C9 inhibition | - | 0.8653 | 86.53% |
| CYP2C19 inhibition | - | 0.7697 | 76.97% |
| CYP2D6 inhibition | - | 0.9115 | 91.15% |
| CYP1A2 inhibition | - | 0.8360 | 83.60% |
| CYP2C8 inhibition | - | 0.8590 | 85.90% |
| CYP inhibitory promiscuity | - | 0.7358 | 73.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7976 | 79.76% |
| Carcinogenicity (trinary) | Non-required | 0.5102 | 51.02% |
| Eye corrosion | - | 0.9213 | 92.13% |
| Eye irritation | - | 0.5732 | 57.32% |
| Skin irritation | - | 0.7135 | 71.35% |
| Skin corrosion | - | 0.9624 | 96.24% |
| Ames mutagenesis | - | 0.7854 | 78.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6449 | 64.49% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6529 | 65.29% |
| skin sensitisation | + | 0.5579 | 55.79% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6929 | 69.29% |
| Acute Oral Toxicity (c) | III | 0.5299 | 52.99% |
| Estrogen receptor binding | - | 0.5132 | 51.32% |
| Androgen receptor binding | + | 0.5415 | 54.15% |
| Thyroid receptor binding | + | 0.5652 | 56.52% |
| Glucocorticoid receptor binding | - | 0.6907 | 69.07% |
| Aromatase binding | - | 0.7795 | 77.95% |
| PPAR gamma | - | 0.6832 | 68.32% |
| Honey bee toxicity | - | 0.9136 | 91.36% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9197 | 91.97% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.97% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.59% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.05% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.74% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.24% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.01% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.65% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.10% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25147317 |
| LOTUS | LTS0058919 |
| wikiData | Q105176049 |