[(1S,2R)-3-formyl-4-methyl-2-(2-oxoethyl)cyclopent-3-en-1-yl] 3,4-dimethoxybenzoate
| Internal ID | d89f3819-493f-49d6-bd0f-697d2022f02f |
| 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] 3,4-dimethoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H20O6/c1-11-8-16(13(6-7-19)14(11)10-20)24-18(21)12-4-5-15(22-2)17(9-12)23-3/h4-5,7,9-10,13,16H,6,8H2,1-3H3/t13-,16+/m1/s1 |
| InChI Key | OYFYFVQAQPRUMI-CJNGLKHVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H20O6 |
| Molecular Weight | 332.30 g/mol |
| Exact Mass | 332.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(1S,2R)-3-formyl-4-methyl-2-(2-oxoethyl)cyclopent-3-en-1-yl] 3,4-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/1s2r-3-formyl-4-methyl-2-2-oxoethylcyclopent-3-en-1-yl-34-dimethoxybenzoate.jpg "2D Structure of [(1S,2R)-3-formyl-4-methyl-2-(2-oxoethyl)cyclopent-3-en-1-yl] 3,4-dimethoxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.7465 | 74.65% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8648 | 86.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8874 | 88.74% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7557 | 75.57% |
| P-glycoprotein inhibitior | - | 0.5245 | 52.45% |
| P-glycoprotein substrate | + | 0.5588 | 55.88% |
| CYP3A4 substrate | + | 0.5832 | 58.32% |
| CYP2C9 substrate | - | 0.5676 | 56.76% |
| CYP2D6 substrate | - | 0.8772 | 87.72% |
| CYP3A4 inhibition | - | 0.5838 | 58.38% |
| CYP2C9 inhibition | - | 0.7787 | 77.87% |
| CYP2C19 inhibition | + | 0.6924 | 69.24% |
| CYP2D6 inhibition | - | 0.9195 | 91.95% |
| CYP1A2 inhibition | - | 0.5657 | 56.57% |
| CYP2C8 inhibition | + | 0.7124 | 71.24% |
| CYP inhibitory promiscuity | - | 0.5093 | 50.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7820 | 78.20% |
| Carcinogenicity (trinary) | Non-required | 0.6126 | 61.26% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | - | 0.8005 | 80.05% |
| Skin irritation | - | 0.8566 | 85.66% |
| Skin corrosion | - | 0.9870 | 98.70% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7946 | 79.46% |
| Micronuclear | - | 0.6067 | 60.67% |
| Hepatotoxicity | + | 0.6048 | 60.48% |
| skin sensitisation | - | 0.7081 | 70.81% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6869 | 68.69% |
| Acute Oral Toxicity (c) | III | 0.4792 | 47.92% |
| Estrogen receptor binding | + | 0.6889 | 68.89% |
| Androgen receptor binding | - | 0.6038 | 60.38% |
| Thyroid receptor binding | - | 0.6346 | 63.46% |
| Glucocorticoid receptor binding | + | 0.5702 | 57.02% |
| Aromatase binding | - | 0.5863 | 58.63% |
| PPAR gamma | - | 0.6257 | 62.57% |
| Honey bee toxicity | - | 0.9120 | 91.20% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5282 | 52.82% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.43% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.57% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.40% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.30% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.63% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.04% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.90% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.74% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.90% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.43% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.03% | 89.62% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.62% | 97.21% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.08% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.81% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 80.31% | 97.50% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.14% | 90.24% |
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 | 162957059 |
| LOTUS | LTS0059167 |
| wikiData | Q105203178 |