2-(2-(4,4-Dimethyl-cyclopentenyl)propyl)-3-formyl-but-2-en-4-olide
| Internal ID | a7a93e6b-d6ab-4dd3-9c08-0e8e1feb6484 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 4-[2-(4,4-dimethylcyclopenten-1-yl)propyl]-5-oxo-2H-furan-3-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O3/c1-10(11-4-5-15(2,3)7-11)6-13-12(8-16)9-18-14(13)17/h4,8,10H,5-7,9H2,1-3H3 |
| InChI Key | MGCQOVSJHJLATA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 2-(2-(4,4-Dimethyl-cyclopentenyl)propyl)-3-formyl-but-2-en-4-olide |
| 4-[2-(4,4-Dimethyl-1-cyclopenten-1-yl)propyl]-5-oxo-2,5-dihydro-3-furancarbaldehyde # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.7710 | 77.10% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6769 | 67.69% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.8965 | 89.65% |
| OATP1B3 inhibitior | + | 0.9218 | 92.18% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6779 | 67.79% |
| P-glycoprotein inhibitior | - | 0.8849 | 88.49% |
| P-glycoprotein substrate | - | 0.8766 | 87.66% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6108 | 61.08% |
| CYP2D6 substrate | - | 0.8897 | 88.97% |
| CYP3A4 inhibition | - | 0.9360 | 93.60% |
| CYP2C9 inhibition | - | 0.7554 | 75.54% |
| CYP2C19 inhibition | - | 0.7623 | 76.23% |
| CYP2D6 inhibition | - | 0.9388 | 93.88% |
| CYP1A2 inhibition | - | 0.6253 | 62.53% |
| CYP2C8 inhibition | - | 0.9093 | 90.93% |
| CYP inhibitory promiscuity | - | 0.8257 | 82.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8428 | 84.28% |
| Carcinogenicity (trinary) | Non-required | 0.5354 | 53.54% |
| Eye corrosion | - | 0.9201 | 92.01% |
| Eye irritation | - | 0.8193 | 81.93% |
| Skin irritation | - | 0.5342 | 53.42% |
| Skin corrosion | - | 0.9141 | 91.41% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6787 | 67.87% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.5831 | 58.31% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7346 | 73.46% |
| Acute Oral Toxicity (c) | III | 0.6076 | 60.76% |
| Estrogen receptor binding | - | 0.7259 | 72.59% |
| Androgen receptor binding | - | 0.6908 | 69.08% |
| Thyroid receptor binding | - | 0.5896 | 58.96% |
| Glucocorticoid receptor binding | + | 0.5928 | 59.28% |
| Aromatase binding | - | 0.6594 | 65.94% |
| PPAR gamma | - | 0.6166 | 61.66% |
| Honey bee toxicity | - | 0.8943 | 89.43% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 95.97% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.20% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.14% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.80% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.95% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.43% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.57% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.58% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.95% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.30% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.05% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 613055 |
| LOTUS | LTS0014238 |
| wikiData | Q104171667 |