2-[(1R)-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate
| Internal ID | 553ac882-236e-4755-85ff-0d49c333cea7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | 2-[(1R)-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate |
| SMILES (Canonical) | CC1=CCC(CC1)C(=C)COC(=O)C |
| SMILES (Isomeric) | CC1=CC[C@@H](CC1)C(=C)COC(=O)C |
| InChI | InChI=1S/C12H18O2/c1-9-4-6-12(7-5-9)10(2)8-14-11(3)13/h4,12H,2,5-8H2,1,3H3/t12-/m0/s1 |
| InChI Key | BCTDJPZNMXPMIA-LBPRGKRZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H18O2 |
| Molecular Weight | 194.27 g/mol |
| Exact Mass | 194.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.85 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-[(1R)-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate](https://plantaedb.com/storage/docs/compounds/2023/07/2-1r-4-methylcyclohex-3-en-1-ylprop-2-enyl-acetate.jpg "2D Structure of 2-[(1R)-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.7285 | 72.85% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6008 | 60.08% |
| OATP2B1 inhibitior | - | 0.8493 | 84.93% |
| OATP1B1 inhibitior | + | 0.9481 | 94.81% |
| OATP1B3 inhibitior | + | 0.8986 | 89.86% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7908 | 79.08% |
| P-glycoprotein inhibitior | - | 0.9512 | 95.12% |
| P-glycoprotein substrate | - | 0.9278 | 92.78% |
| CYP3A4 substrate | - | 0.5217 | 52.17% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8761 | 87.61% |
| CYP3A4 inhibition | - | 0.8499 | 84.99% |
| CYP2C9 inhibition | - | 0.9074 | 90.74% |
| CYP2C19 inhibition | - | 0.8197 | 81.97% |
| CYP2D6 inhibition | - | 0.9190 | 91.90% |
| CYP1A2 inhibition | - | 0.6495 | 64.95% |
| CYP2C8 inhibition | - | 0.7729 | 77.29% |
| CYP inhibitory promiscuity | - | 0.6398 | 63.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7528 | 75.28% |
| Carcinogenicity (trinary) | Non-required | 0.5723 | 57.23% |
| Eye corrosion | + | 0.6037 | 60.37% |
| Eye irritation | + | 0.9092 | 90.92% |
| Skin irritation | + | 0.5503 | 55.03% |
| Skin corrosion | - | 0.9956 | 99.56% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6355 | 63.55% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5067 | 50.67% |
| skin sensitisation | + | 0.7671 | 76.71% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5981 | 59.81% |
| Acute Oral Toxicity (c) | III | 0.7522 | 75.22% |
| Estrogen receptor binding | - | 0.9319 | 93.19% |
| Androgen receptor binding | - | 0.7460 | 74.60% |
| Thyroid receptor binding | - | 0.8232 | 82.32% |
| Glucocorticoid receptor binding | - | 0.7697 | 76.97% |
| Aromatase binding | - | 0.8927 | 89.27% |
| PPAR gamma | - | 0.9128 | 91.28% |
| Honey bee toxicity | - | 0.9437 | 94.37% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6755 | 67.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 95.82% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.00% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.17% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.07% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.79% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.66% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.85% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.09% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.02% | 83.82% |
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compound!
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