alpha,alpha,3-Trimethyl-2-cyclohexene-1alpha-methanol
| Internal ID | f1ec8900-57e6-4e76-8b3a-82eb89d0216e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | 2-[(1S)-3-methylcyclohex-2-en-1-yl]propan-2-ol |
| SMILES (Canonical) | CC1=CC(CCC1)C(C)(C)O |
| SMILES (Isomeric) | CC1=C[C@H](CCC1)C(C)(C)O |
| InChI | InChI=1S/C10H18O/c1-8-5-4-6-9(7-8)10(2,3)11/h7,9,11H,4-6H2,1-3H3/t9-/m0/s1 |
| InChI Key | WXGGKAIQYISKCW-VIFPVBQESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H18O |
| Molecular Weight | 154.25 g/mol |
| Exact Mass | 154.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.9102 | 91.02% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.4788 | 47.88% |
| OATP2B1 inhibitior | - | 0.8385 | 83.85% |
| OATP1B1 inhibitior | + | 0.9452 | 94.52% |
| OATP1B3 inhibitior | + | 0.8332 | 83.32% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9565 | 95.65% |
| P-glycoprotein inhibitior | - | 0.9637 | 96.37% |
| P-glycoprotein substrate | - | 0.9435 | 94.35% |
| CYP3A4 substrate | - | 0.6255 | 62.55% |
| CYP2C9 substrate | - | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.7630 | 76.30% |
| CYP3A4 inhibition | - | 0.8907 | 89.07% |
| CYP2C9 inhibition | - | 0.6523 | 65.23% |
| CYP2C19 inhibition | - | 0.7261 | 72.61% |
| CYP2D6 inhibition | - | 0.9256 | 92.56% |
| CYP1A2 inhibition | - | 0.8690 | 86.90% |
| CYP2C8 inhibition | - | 0.9192 | 91.92% |
| CYP inhibitory promiscuity | - | 0.7164 | 71.64% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7428 | 74.28% |
| Carcinogenicity (trinary) | Non-required | 0.5858 | 58.58% |
| Eye corrosion | - | 0.8638 | 86.38% |
| Eye irritation | + | 0.9318 | 93.18% |
| Skin irritation | + | 0.8295 | 82.95% |
| Skin corrosion | - | 0.9355 | 93.55% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5297 | 52.97% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6460 | 64.60% |
| skin sensitisation | + | 0.8879 | 88.79% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8534 | 85.34% |
| Acute Oral Toxicity (c) | IV | 0.5575 | 55.75% |
| Estrogen receptor binding | - | 0.9195 | 91.95% |
| Androgen receptor binding | - | 0.9188 | 91.88% |
| Thyroid receptor binding | - | 0.8836 | 88.36% |
| Glucocorticoid receptor binding | - | 0.7865 | 78.65% |
| Aromatase binding | - | 0.8849 | 88.49% |
| PPAR gamma | - | 0.8334 | 83.34% |
| Honey bee toxicity | - | 0.9786 | 97.86% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9612 | 96.12% |
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 | 94.37% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.13% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.77% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.33% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.00% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.98% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.24% | 93.04% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.22% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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