5-(3-Hydroxy-4-methylcyclohexyl)-5-methyloxolan-2-one
| Internal ID | 10156fc5-6b88-4831-a8b4-46b1f42139ac |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols |
| IUPAC Name | 5-(3-hydroxy-4-methylcyclohexyl)-5-methyloxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H20O3/c1-8-3-4-9(7-10(8)13)12(2)6-5-11(14)15-12/h8-10,13H,3-7H2,1-2H3 |
| InChI Key | OIJGATFXKKQLQB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H20O3 |
| Molecular Weight | 212.28 g/mol |
| Exact Mass | 212.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.88 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.5961 | 59.61% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8726 | 87.26% |
| OATP2B1 inhibitior | - | 0.8475 | 84.75% |
| OATP1B1 inhibitior | + | 0.9157 | 91.57% |
| OATP1B3 inhibitior | + | 0.9282 | 92.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8388 | 83.88% |
| P-glycoprotein inhibitior | - | 0.9463 | 94.63% |
| P-glycoprotein substrate | - | 0.8721 | 87.21% |
| CYP3A4 substrate | + | 0.6124 | 61.24% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.8457 | 84.57% |
| CYP3A4 inhibition | - | 0.8700 | 87.00% |
| CYP2C9 inhibition | - | 0.8669 | 86.69% |
| CYP2C19 inhibition | - | 0.8962 | 89.62% |
| CYP2D6 inhibition | - | 0.9658 | 96.58% |
| CYP1A2 inhibition | - | 0.9149 | 91.49% |
| CYP2C8 inhibition | - | 0.8905 | 89.05% |
| CYP inhibitory promiscuity | - | 0.9658 | 96.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6384 | 63.84% |
| Eye corrosion | - | 0.9754 | 97.54% |
| Eye irritation | - | 0.6322 | 63.22% |
| Skin irritation | + | 0.5648 | 56.48% |
| Skin corrosion | - | 0.8494 | 84.94% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7410 | 74.10% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7646 | 76.46% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5619 | 56.19% |
| Acute Oral Toxicity (c) | III | 0.5577 | 55.77% |
| Estrogen receptor binding | - | 0.8516 | 85.16% |
| Androgen receptor binding | - | 0.7089 | 70.89% |
| Thyroid receptor binding | - | 0.6900 | 69.00% |
| Glucocorticoid receptor binding | - | 0.7526 | 75.26% |
| Aromatase binding | - | 0.7611 | 76.11% |
| PPAR gamma | - | 0.8715 | 87.15% |
| Honey bee toxicity | - | 0.9178 | 91.78% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9348 | 93.48% |
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 | 96.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.12% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.09% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.12% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.56% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.52% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.30% | 96.77% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.69% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.66% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.25% | 99.23% |
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 | 162912997 |
| LOTUS | LTS0054656 |
| wikiData | Q104193394 |