4-Butan-2-yl-2-ethyl-5-(hydroxymethyl)-2-methylcyclopent-4-ene-1,3-dione
| Internal ID | 4485b2b5-62dd-4e8d-8157-06dd8f67ed6f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | 4-butan-2-yl-2-ethyl-5-(hydroxymethyl)-2-methylcyclopent-4-ene-1,3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20O3/c1-5-8(3)10-9(7-14)11(15)13(4,6-2)12(10)16/h8,14H,5-7H2,1-4H3 |
| InChI Key | KLBYHSGDRHDUSA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H20O3 |
| Molecular Weight | 224.30 g/mol |
| Exact Mass | 224.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.89 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.8568 | 85.68% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6454 | 64.54% |
| OATP2B1 inhibitior | - | 0.8443 | 84.43% |
| OATP1B1 inhibitior | + | 0.8990 | 89.90% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7788 | 77.88% |
| P-glycoprotein inhibitior | - | 0.9539 | 95.39% |
| P-glycoprotein substrate | - | 0.9429 | 94.29% |
| CYP3A4 substrate | - | 0.6451 | 64.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8694 | 86.94% |
| CYP3A4 inhibition | - | 0.8555 | 85.55% |
| CYP2C9 inhibition | - | 0.7563 | 75.63% |
| CYP2C19 inhibition | - | 0.7620 | 76.20% |
| CYP2D6 inhibition | - | 0.8996 | 89.96% |
| CYP1A2 inhibition | - | 0.7231 | 72.31% |
| CYP2C8 inhibition | - | 0.9732 | 97.32% |
| CYP inhibitory promiscuity | - | 0.8377 | 83.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7266 | 72.66% |
| Carcinogenicity (trinary) | Non-required | 0.5356 | 53.56% |
| Eye corrosion | - | 0.9486 | 94.86% |
| Eye irritation | + | 0.5443 | 54.43% |
| Skin irritation | - | 0.6004 | 60.04% |
| Skin corrosion | - | 0.9478 | 94.78% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5671 | 56.71% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5519 | 55.19% |
| skin sensitisation | - | 0.5310 | 53.10% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7330 | 73.30% |
| Acute Oral Toxicity (c) | III | 0.6880 | 68.80% |
| Estrogen receptor binding | - | 0.8407 | 84.07% |
| Androgen receptor binding | - | 0.7439 | 74.39% |
| Thyroid receptor binding | - | 0.6044 | 60.44% |
| Glucocorticoid receptor binding | - | 0.8226 | 82.26% |
| Aromatase binding | - | 0.8127 | 81.27% |
| PPAR gamma | - | 0.8275 | 82.75% |
| Honey bee toxicity | - | 0.9609 | 96.09% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9297 | 92.97% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.81% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.52% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.22% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.26% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.53% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.04% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.48% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.23% | 97.29% |
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 | 163043365 |
| LOTUS | LTS0124138 |
| wikiData | Q104170386 |