(2R)-2,6,6-trimethyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]pyran-3-one
| Internal ID | 63218db9-b668-4963-848f-3f9c0d2565a1 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (2R)-2,6,6-trimethyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]pyran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-11-5-7-12(8-6-11)15(4)13(16)9-10-14(2,3)17-15/h5,9-10,12H,6-8H2,1-4H3/t12-,15-/m1/s1 |
| InChI Key | WIMVWRJFIQGEJA-IUODEOHRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.43 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2R)-2,6,6-trimethyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]pyran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/2r-266-trimethyl-2-1s-4-methylcyclohex-3-en-1-ylpyran-3-one.jpg "2D Structure of (2R)-2,6,6-trimethyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]pyran-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.8933 | 89.33% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7615 | 76.15% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.9470 | 94.70% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8650 | 86.50% |
| P-glycoprotein inhibitior | - | 0.9435 | 94.35% |
| P-glycoprotein substrate | - | 0.8967 | 89.67% |
| CYP3A4 substrate | + | 0.5837 | 58.37% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8535 | 85.35% |
| CYP3A4 inhibition | - | 0.8483 | 84.83% |
| CYP2C9 inhibition | - | 0.7964 | 79.64% |
| CYP2C19 inhibition | - | 0.5408 | 54.08% |
| CYP2D6 inhibition | - | 0.9296 | 92.96% |
| CYP1A2 inhibition | - | 0.7391 | 73.91% |
| CYP2C8 inhibition | - | 0.8289 | 82.89% |
| CYP inhibitory promiscuity | - | 0.6387 | 63.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9028 | 90.28% |
| Carcinogenicity (trinary) | Non-required | 0.5830 | 58.30% |
| Eye corrosion | - | 0.9800 | 98.00% |
| Eye irritation | - | 0.8103 | 81.03% |
| Skin irritation | - | 0.5948 | 59.48% |
| Skin corrosion | - | 0.9706 | 97.06% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4561 | 45.61% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6476 | 64.76% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7237 | 72.37% |
| Acute Oral Toxicity (c) | III | 0.7056 | 70.56% |
| Estrogen receptor binding | - | 0.6686 | 66.86% |
| Androgen receptor binding | - | 0.7250 | 72.50% |
| Thyroid receptor binding | - | 0.5980 | 59.80% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6257 | 62.57% |
| PPAR gamma | - | 0.5684 | 56.84% |
| Honey bee toxicity | - | 0.9313 | 93.13% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9820 | 98.20% |
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 | 92.75% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.19% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.02% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.03% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.92% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.85% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.60% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.85% | 96.43% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.86% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21778693 |
| LOTUS | LTS0009872 |
| wikiData | Q105306365 |