(4S)-4-Methyl-1-(prop-1-en-2-yl)cyclohex-1-ene
| Internal ID | c78cc11f-ce0c-413d-a86e-e4f4cb443f7d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | (4S)-4-methyl-1-prop-1-en-2-ylcyclohexene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h6,9H,1,4-5,7H2,2-3H3/t9-/m1/s1 |
| InChI Key | AJSJXSBFZDIRIS-SECBINFHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H16 |
| Molecular Weight | 136.23 g/mol |
| Exact Mass | 136.125200510 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| (4S)-4-Methyl-1-(prop-1-en-2-yl)cyclohex-1-ene |
| DTXSID80808622 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.9370 | 93.70% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.6471 | 64.71% |
| OATP2B1 inhibitior | - | 0.8455 | 84.55% |
| OATP1B1 inhibitior | + | 0.9486 | 94.86% |
| OATP1B3 inhibitior | + | 0.9164 | 91.64% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9005 | 90.05% |
| P-glycoprotein inhibitior | - | 0.9828 | 98.28% |
| P-glycoprotein substrate | - | 0.9366 | 93.66% |
| CYP3A4 substrate | - | 0.6664 | 66.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7650 | 76.50% |
| CYP3A4 inhibition | - | 0.9257 | 92.57% |
| CYP2C9 inhibition | - | 0.9308 | 93.08% |
| CYP2C19 inhibition | - | 0.8906 | 89.06% |
| CYP2D6 inhibition | - | 0.9398 | 93.98% |
| CYP1A2 inhibition | - | 0.7497 | 74.97% |
| CYP2C8 inhibition | - | 0.9348 | 93.48% |
| CYP inhibitory promiscuity | - | 0.7657 | 76.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Warning | 0.5329 | 53.29% |
| Eye corrosion | + | 0.8082 | 80.82% |
| Eye irritation | + | 0.9778 | 97.78% |
| Skin irritation | + | 0.7796 | 77.96% |
| Skin corrosion | - | 0.9872 | 98.72% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6789 | 67.89% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.9422 | 94.22% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.5931 | 59.31% |
| Acute Oral Toxicity (c) | III | 0.9069 | 90.69% |
| Estrogen receptor binding | - | 0.9799 | 97.99% |
| Androgen receptor binding | - | 0.7745 | 77.45% |
| Thyroid receptor binding | - | 0.8825 | 88.25% |
| Glucocorticoid receptor binding | - | 0.8574 | 85.74% |
| Aromatase binding | - | 0.8849 | 88.49% |
| PPAR gamma | - | 0.8603 | 86.03% |
| Honey bee toxicity | - | 0.9421 | 94.21% |
| Biodegradation | + | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.37% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.55% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.83% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.55% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.13% | 98.95% |
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