[(1S,2R)-3-formyl-4-methyl-2-(2-oxoethyl)cyclopent-3-en-1-yl] 4-methoxybenzoate
| Internal ID | cff76cfd-c399-4051-b1f8-d62168ff2955 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | [(1S,2R)-3-formyl-4-methyl-2-(2-oxoethyl)cyclopent-3-en-1-yl] 4-methoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H18O5/c1-11-9-16(14(7-8-18)15(11)10-19)22-17(20)12-3-5-13(21-2)6-4-12/h3-6,8,10,14,16H,7,9H2,1-2H3/t14-,16+/m1/s1 |
| InChI Key | OWWOTKKDRBJPNA-ZBFHGGJFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H18O5 |
| Molecular Weight | 302.32 g/mol |
| Exact Mass | 302.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(1S,2R)-3-formyl-4-methyl-2-(2-oxoethyl)cyclopent-3-en-1-yl] 4-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/1s2r-3-formyl-4-methyl-2-2-oxoethylcyclopent-3-en-1-yl-4-methoxybenzoate.jpg "2D Structure of [(1S,2R)-3-formyl-4-methyl-2-(2-oxoethyl)cyclopent-3-en-1-yl] 4-methoxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | + | 0.8408 | 84.08% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8875 | 88.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8881 | 88.81% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.7329 | 73.29% |
| P-glycoprotein substrate | - | 0.6509 | 65.09% |
| CYP3A4 substrate | + | 0.5719 | 57.19% |
| CYP2C9 substrate | - | 0.5676 | 56.76% |
| CYP2D6 substrate | - | 0.8772 | 87.72% |
| CYP3A4 inhibition | - | 0.7075 | 70.75% |
| CYP2C9 inhibition | - | 0.7920 | 79.20% |
| CYP2C19 inhibition | + | 0.5107 | 51.07% |
| CYP2D6 inhibition | - | 0.9080 | 90.80% |
| CYP1A2 inhibition | - | 0.6799 | 67.99% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7173 | 71.73% |
| Carcinogenicity (trinary) | Non-required | 0.6297 | 62.97% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | - | 0.8056 | 80.56% |
| Skin irritation | - | 0.8484 | 84.84% |
| Skin corrosion | - | 0.9892 | 98.92% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8222 | 82.22% |
| Micronuclear | - | 0.5941 | 59.41% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.6797 | 67.97% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6251 | 62.51% |
| Acute Oral Toxicity (c) | III | 0.6059 | 60.59% |
| Estrogen receptor binding | - | 0.5396 | 53.96% |
| Androgen receptor binding | + | 0.5215 | 52.15% |
| Thyroid receptor binding | - | 0.6059 | 60.59% |
| Glucocorticoid receptor binding | - | 0.7147 | 71.47% |
| Aromatase binding | - | 0.5647 | 56.47% |
| PPAR gamma | - | 0.6624 | 66.24% |
| Honey bee toxicity | - | 0.9343 | 93.43% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4208 | P20618 | Proteasome component C5 | 96.64% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.42% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.29% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.36% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.64% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.46% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.79% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.15% | 96.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.15% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.61% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.61% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.03% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.77% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.40% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.71% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.20% | 98.75% |
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 | 162988861 |
| LOTUS | LTS0247536 |
| wikiData | Q105202356 |