(1R,4S)-3,4,5,5-tetramethyl-4-(3-methylbutyl)cyclohex-2-en-1-ol
| Internal ID | 5f7827b3-2a36-4edc-ad0f-dc19d6766548 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | (1R,4S)-3,4,5,5-tetramethyl-4-(3-methylbutyl)cyclohex-2-en-1-ol |
| SMILES (Canonical) | CC1=CC(CC(C1(C)CCC(C)C)(C)C)O |
| SMILES (Isomeric) | CC1=C[C@@H](CC([C@]1(C)CCC(C)C)(C)C)O |
| InChI | InChI=1S/C15H28O/c1-11(2)7-8-15(6)12(3)9-13(16)10-14(15,4)5/h9,11,13,16H,7-8,10H2,1-6H3/t13-,15+/m0/s1 |
| InChI Key | RUUSVNHREYRUJC-DZGCQCFKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H28O |
| Molecular Weight | 224.38 g/mol |
| Exact Mass | 224.214015512 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.17 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.8887 | 88.87% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4466 | 44.66% |
| OATP2B1 inhibitior | - | 0.8491 | 84.91% |
| OATP1B1 inhibitior | + | 0.9322 | 93.22% |
| OATP1B3 inhibitior | + | 0.9237 | 92.37% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7272 | 72.72% |
| P-glycoprotein inhibitior | - | 0.9526 | 95.26% |
| P-glycoprotein substrate | - | 0.6942 | 69.42% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7263 | 72.63% |
| CYP3A4 inhibition | - | 0.8312 | 83.12% |
| CYP2C9 inhibition | - | 0.9141 | 91.41% |
| CYP2C19 inhibition | - | 0.9179 | 91.79% |
| CYP2D6 inhibition | - | 0.9430 | 94.30% |
| CYP1A2 inhibition | - | 0.8873 | 88.73% |
| CYP2C8 inhibition | - | 0.9826 | 98.26% |
| CYP inhibitory promiscuity | - | 0.8524 | 85.24% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8128 | 81.28% |
| Carcinogenicity (trinary) | Non-required | 0.6698 | 66.98% |
| Eye corrosion | - | 0.9346 | 93.46% |
| Eye irritation | + | 0.6139 | 61.39% |
| Skin irritation | + | 0.7258 | 72.58% |
| Skin corrosion | - | 0.9741 | 97.41% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5782 | 57.82% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.9096 | 90.96% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8288 | 82.88% |
| Acute Oral Toxicity (c) | III | 0.8305 | 83.05% |
| Estrogen receptor binding | - | 0.9107 | 91.07% |
| Androgen receptor binding | - | 0.5918 | 59.18% |
| Thyroid receptor binding | - | 0.6455 | 64.55% |
| Glucocorticoid receptor binding | - | 0.8142 | 81.42% |
| Aromatase binding | - | 0.7311 | 73.11% |
| PPAR gamma | - | 0.8592 | 85.92% |
| Honey bee toxicity | - | 0.9563 | 95.63% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9565 | 95.65% |
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 | 97.28% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.05% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.97% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.28% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.41% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.48% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.14% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.76% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.64% | 97.79% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.48% | 90.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.12% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162868044 |
| LOTUS | LTS0054091 |
| wikiData | Q105245801 |