(R)-Fenchone; L-(-)-Fenchone; L-Fenchone; l-Fenchone
| Internal ID | 76fe17e3-1f83-4695-aa92-50d7dc99e3e7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (1R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one |
| SMILES (Canonical) | CC1(C2CCC(C2)(C1=O)C)C |
| SMILES (Isomeric) | C[C@@]12CCC(C1)C(C2=O)(C)C |
| InChI | InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7?,10-/m1/s1 |
| InChI Key | LHXDLQBQYFFVNW-OMNKOJBGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H16O |
| Molecular Weight | 152.23 g/mol |
| Exact Mass | 152.120115130 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.40 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| SCHEMBL7997210 |
| CHEMBL2269327 |
| (1R)-1,3,3-Trimethylbicyclo[2.2.1]heptane-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.8223 | 82.23% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.4838 | 48.38% |
| OATP2B1 inhibitior | - | 0.8428 | 84.28% |
| OATP1B1 inhibitior | + | 0.9479 | 94.79% |
| OATP1B3 inhibitior | + | 0.9617 | 96.17% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9414 | 94.14% |
| P-glycoprotein inhibitior | - | 0.9822 | 98.22% |
| P-glycoprotein substrate | - | 0.9620 | 96.20% |
| CYP3A4 substrate | - | 0.5182 | 51.82% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.7661 | 76.61% |
| CYP3A4 inhibition | - | 0.9351 | 93.51% |
| CYP2C9 inhibition | - | 0.8596 | 85.96% |
| CYP2C19 inhibition | - | 0.9273 | 92.73% |
| CYP2D6 inhibition | - | 0.9565 | 95.65% |
| CYP1A2 inhibition | - | 0.8062 | 80.62% |
| CYP2C8 inhibition | - | 0.9829 | 98.29% |
| CYP inhibitory promiscuity | - | 0.9511 | 95.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5905 | 59.05% |
| Eye corrosion | - | 0.7517 | 75.17% |
| Eye irritation | + | 0.9479 | 94.79% |
| Skin irritation | + | 0.8055 | 80.55% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7667 | 76.67% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6302 | 63.02% |
| skin sensitisation | + | 0.9068 | 90.68% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.8164 | 81.64% |
| Nephrotoxicity | + | 0.7185 | 71.85% |
| Acute Oral Toxicity (c) | IV | 0.6235 | 62.35% |
| Estrogen receptor binding | - | 0.9049 | 90.49% |
| Androgen receptor binding | - | 0.8512 | 85.12% |
| Thyroid receptor binding | - | 0.8518 | 85.18% |
| Glucocorticoid receptor binding | - | 0.8885 | 88.85% |
| Aromatase binding | - | 0.8618 | 86.18% |
| PPAR gamma | - | 0.8562 | 85.62% |
| Honey bee toxicity | - | 0.9195 | 91.95% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9417 | 94.17% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.24% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.74% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.57% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.99% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.16% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.06% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.60% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.04% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.57% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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