5-(5-Hydroxy-4-methylcyclohex-3-en-1-yl)-5-methyloxolan-2-one
| Internal ID | b637b7f7-eaf1-4145-943a-27a308928dae |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 5-(5-hydroxy-4-methylcyclohex-3-en-1-yl)-5-methyloxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H18O3/c1-8-3-4-9(7-10(8)13)12(2)6-5-11(14)15-12/h3,9-10,13H,4-7H2,1-2H3 |
| InChI Key | UNIPZVVERHJIFN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H18O3 |
| Molecular Weight | 210.27 g/mol |
| Exact Mass | 210.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.80 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| BS-1422 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.6423 | 64.23% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8166 | 81.66% |
| OATP2B1 inhibitior | - | 0.8507 | 85.07% |
| OATP1B1 inhibitior | + | 0.9321 | 93.21% |
| OATP1B3 inhibitior | + | 0.9530 | 95.30% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.9029 | 90.29% |
| P-glycoprotein inhibitior | - | 0.9764 | 97.64% |
| P-glycoprotein substrate | - | 0.8987 | 89.87% |
| CYP3A4 substrate | + | 0.5614 | 56.14% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8565 | 85.65% |
| CYP3A4 inhibition | - | 0.8547 | 85.47% |
| CYP2C9 inhibition | - | 0.9222 | 92.22% |
| CYP2C19 inhibition | - | 0.8422 | 84.22% |
| CYP2D6 inhibition | - | 0.9485 | 94.85% |
| CYP1A2 inhibition | - | 0.7522 | 75.22% |
| CYP2C8 inhibition | - | 0.9034 | 90.34% |
| CYP inhibitory promiscuity | - | 0.8763 | 87.63% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.9028 | 90.28% |
| Carcinogenicity (trinary) | Non-required | 0.5633 | 56.33% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | + | 0.6226 | 62.26% |
| Skin irritation | + | 0.6087 | 60.87% |
| Skin corrosion | - | 0.9232 | 92.32% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6317 | 63.17% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6930 | 69.30% |
| skin sensitisation | - | 0.6589 | 65.89% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5694 | 56.94% |
| Acute Oral Toxicity (c) | III | 0.5470 | 54.70% |
| Estrogen receptor binding | - | 0.8204 | 82.04% |
| Androgen receptor binding | - | 0.7097 | 70.97% |
| Thyroid receptor binding | - | 0.7756 | 77.56% |
| Glucocorticoid receptor binding | - | 0.7388 | 73.88% |
| Aromatase binding | - | 0.8708 | 87.08% |
| PPAR gamma | - | 0.8277 | 82.77% |
| Honey bee toxicity | - | 0.9019 | 90.19% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9766 | 97.66% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.18% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.86% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.88% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.63% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.60% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.74% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.55% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.53% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.50% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.14% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.00% | 97.25% |
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 | 156023523 |
| LOTUS | LTS0271104 |
| wikiData | Q104198395 |