l-Menthyl propionate
| Internal ID | 72acd7fa-ca91-4e81-9d36-427747816e69 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanoate |
| SMILES (Canonical) | CCC(=O)OC1CC(CCC1C(C)C)C |
| SMILES (Isomeric) | CCC(=O)O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C |
| InChI | InChI=1S/C13H24O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3/t10-,11+,12-/m1/s1 |
| InChI Key | PELLUIPPBKHUAB-GRYCIOLGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H24O2 |
| Molecular Weight | 212.33 g/mol |
| Exact Mass | 212.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.40 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 4951-48-8 |
| Menthol, propionate, (-)- |
| Mentyl propionate |
| [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanoate |
| NSC 6042 |
| EINECS 225-596-1 |
| EINECS 289-130-9 |
| (-)-Menthyl propionate |
| Cyclohexanol, 5-methyl-2-(1-methylethyl)-, propanoate, (1R,2S,5R)- |
| Cyclohexanol, 5-methyl-2-(1-methylethyl)-, 1-propanoate, (1R,2S,5R)- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9525 | 95.25% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7305 | 73.05% |
| OATP2B1 inhibitior | - | 0.8506 | 85.06% |
| OATP1B1 inhibitior | + | 0.9367 | 93.67% |
| OATP1B3 inhibitior | + | 0.9568 | 95.68% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8887 | 88.87% |
| P-glycoprotein inhibitior | - | 0.9318 | 93.18% |
| P-glycoprotein substrate | - | 0.7870 | 78.70% |
| CYP3A4 substrate | - | 0.5132 | 51.32% |
| CYP2C9 substrate | + | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.9216 | 92.16% |
| CYP2C9 inhibition | - | 0.8730 | 87.30% |
| CYP2C19 inhibition | - | 0.7894 | 78.94% |
| CYP2D6 inhibition | - | 0.8693 | 86.93% |
| CYP1A2 inhibition | - | 0.7843 | 78.43% |
| CYP2C8 inhibition | - | 0.9403 | 94.03% |
| CYP inhibitory promiscuity | - | 0.8869 | 88.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6419 | 64.19% |
| Eye corrosion | - | 0.6216 | 62.16% |
| Eye irritation | + | 0.7303 | 73.03% |
| Skin irritation | - | 0.7488 | 74.88% |
| Skin corrosion | - | 0.9830 | 98.30% |
| Ames mutagenesis | - | 0.8654 | 86.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6275 | 62.75% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | + | 0.7361 | 73.61% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.5945 | 59.45% |
| Acute Oral Toxicity (c) | III | 0.8450 | 84.50% |
| Estrogen receptor binding | - | 0.8073 | 80.73% |
| Androgen receptor binding | - | 0.7535 | 75.35% |
| Thyroid receptor binding | - | 0.6400 | 64.00% |
| Glucocorticoid receptor binding | - | 0.7987 | 79.87% |
| Aromatase binding | - | 0.9145 | 91.45% |
| PPAR gamma | - | 0.8969 | 89.69% |
| Honey bee toxicity | - | 0.9019 | 90.19% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6093 | 60.93% |
| Fish aquatic toxicity | + | 0.9831 | 98.31% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.17% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.50% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.21% | 96.47% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.09% | 93.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.66% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.55% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.67% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.16% | 90.17% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.31% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.87% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.78% | 95.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.82% | 94.00% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 82.66% | 95.27% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.64% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.47% | 97.21% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.34% | 92.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.96% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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