[(1S,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate
| Internal ID | b5d2c16f-ddd5-4e63-a8d1-de3c99cec23f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | [(1S,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate |
| SMILES (Canonical) | CC1CCC(CC1OC(=O)C)C(=C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H](C[C@@H]1OC(=O)C)C(=C)C |
| InChI | InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12+/m1/s1 |
| InChI Key | TUSIZTVSUSBSQI-USWWRNFRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H20O2 |
| Molecular Weight | 196.29 g/mol |
| Exact Mass | 196.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/07/1s2r5s-2-methyl-5-prop-1-en-2-ylcyclohexyl-acetate.jpg "2D Structure of [(1S,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.8501 | 85.01% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7123 | 71.23% |
| OATP2B1 inhibitior | - | 0.8473 | 84.73% |
| OATP1B1 inhibitior | + | 0.9629 | 96.29% |
| OATP1B3 inhibitior | + | 0.9140 | 91.40% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9102 | 91.02% |
| P-glycoprotein inhibitior | - | 0.9437 | 94.37% |
| P-glycoprotein substrate | - | 0.9013 | 90.13% |
| CYP3A4 substrate | + | 0.5123 | 51.23% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8761 | 87.61% |
| CYP3A4 inhibition | - | 0.7626 | 76.26% |
| CYP2C9 inhibition | - | 0.9516 | 95.16% |
| CYP2C19 inhibition | - | 0.6473 | 64.73% |
| CYP2D6 inhibition | - | 0.9377 | 93.77% |
| CYP1A2 inhibition | - | 0.7554 | 75.54% |
| CYP2C8 inhibition | - | 0.8996 | 89.96% |
| CYP inhibitory promiscuity | - | 0.8782 | 87.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7771 | 77.71% |
| Carcinogenicity (trinary) | Non-required | 0.5667 | 56.67% |
| Eye corrosion | - | 0.8726 | 87.26% |
| Eye irritation | + | 0.7290 | 72.90% |
| Skin irritation | + | 0.5709 | 57.09% |
| Skin corrosion | - | 0.9948 | 99.48% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6114 | 61.14% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | + | 0.5963 | 59.63% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.5590 | 55.90% |
| Acute Oral Toxicity (c) | III | 0.8119 | 81.19% |
| Estrogen receptor binding | - | 0.8761 | 87.61% |
| Androgen receptor binding | - | 0.8582 | 85.82% |
| Thyroid receptor binding | - | 0.7412 | 74.12% |
| Glucocorticoid receptor binding | - | 0.7874 | 78.74% |
| Aromatase binding | - | 0.8588 | 85.88% |
| PPAR gamma | - | 0.7765 | 77.65% |
| Honey bee toxicity | - | 0.7849 | 78.49% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5455 | 54.55% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 | 94.71% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.31% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.17% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.66% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.27% | 97.25% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.91% | 97.21% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.88% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.55% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.24% | 98.95% |