Phenol, 4,4'-[1-methyl-4-(1-methylethyl)-1,3-cyclohexanediyl]bis-
| Internal ID | 47b44d5c-4891-41db-942c-38ab75da55a9 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Cyclohexylphenols |
| IUPAC Name | 4-[5-(4-hydroxyphenyl)-5-methyl-2-propan-2-ylcyclohexyl]phenol |
| SMILES (Canonical) | CC(C)C1CCC(CC1C2=CC=C(C=C2)O)(C)C3=CC=C(C=C3)O |
| SMILES (Isomeric) | CC(C)C1CCC(CC1C2=CC=C(C=C2)O)(C)C3=CC=C(C=C3)O |
| InChI | InChI=1S/C22H28O2/c1-15(2)20-12-13-22(3,17-6-10-19(24)11-7-17)14-21(20)16-4-8-18(23)9-5-16/h4-11,15,20-21,23-24H,12-14H2,1-3H3 |
| InChI Key | IFXCFXBIEFACDX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O2 |
| Molecular Weight | 324.50 g/mol |
| Exact Mass | 324.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.60 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| Phenol, 4,4'-[1-methyl-4-(1-methylethyl)-1,3-cyclohexanediyl]bis- |
| SCHEMBL1005980 |
| DTXSID50459968 |
![2D Structure of Phenol, 4,4'-[1-methyl-4-(1-methylethyl)-1,3-cyclohexanediyl]bis-](https://plantaedb.com/storage/docs/compounds/2023/11/phenol-44-1-methyl-4-1-methylethyl-13-cyclohexanediylbis-.jpg "2D Structure of Phenol, 4,4'-[1-methyl-4-(1-methylethyl)-1,3-cyclohexanediyl]bis-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.8422 | 84.22% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8720 | 87.20% |
| OATP2B1 inhibitior | - | 0.7143 | 71.43% |
| OATP1B1 inhibitior | + | 0.8047 | 80.47% |
| OATP1B3 inhibitior | + | 0.9264 | 92.64% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6069 | 60.69% |
| P-glycoprotein inhibitior | - | 0.6228 | 62.28% |
| P-glycoprotein substrate | - | 0.7422 | 74.22% |
| CYP3A4 substrate | + | 0.5406 | 54.06% |
| CYP2C9 substrate | + | 0.5965 | 59.65% |
| CYP2D6 substrate | + | 0.3728 | 37.28% |
| CYP3A4 inhibition | - | 0.7816 | 78.16% |
| CYP2C9 inhibition | - | 0.6295 | 62.95% |
| CYP2C19 inhibition | - | 0.7037 | 70.37% |
| CYP2D6 inhibition | - | 0.9244 | 92.44% |
| CYP1A2 inhibition | - | 0.6203 | 62.03% |
| CYP2C8 inhibition | - | 0.5889 | 58.89% |
| CYP inhibitory promiscuity | - | 0.6384 | 63.84% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7211 | 72.11% |
| Carcinogenicity (trinary) | Non-required | 0.6416 | 64.16% |
| Eye corrosion | - | 0.9675 | 96.75% |
| Eye irritation | - | 0.7679 | 76.79% |
| Skin irritation | - | 0.8437 | 84.37% |
| Skin corrosion | - | 0.9829 | 98.29% |
| Ames mutagenesis | - | 0.8637 | 86.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8338 | 83.38% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6268 | 62.68% |
| skin sensitisation | - | 0.6927 | 69.27% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6507 | 65.07% |
| Acute Oral Toxicity (c) | III | 0.8063 | 80.63% |
| Estrogen receptor binding | + | 0.6709 | 67.09% |
| Androgen receptor binding | + | 0.7989 | 79.89% |
| Thyroid receptor binding | + | 0.7134 | 71.34% |
| Glucocorticoid receptor binding | + | 0.6476 | 64.76% |
| Aromatase binding | + | 0.6925 | 69.25% |
| PPAR gamma | - | 0.4861 | 48.61% |
| Honey bee toxicity | - | 0.9319 | 93.19% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL242 | Q92731 | Estrogen receptor beta | 98.31% | 98.35% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 97.17% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.92% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.78% | 96.09% |
| CHEMBL238 | Q01959 | Dopamine transporter | 91.73% | 95.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.04% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.07% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.89% | 95.89% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 85.87% | 91.23% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.75% | 93.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.44% | 94.75% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.43% | 85.11% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 83.74% | 93.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.28% | 97.25% |
| CHEMBL268 | P43235 | Cathepsin K | 82.78% | 96.85% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.22% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.04% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.30% | 97.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.07% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11244239 |
| LOTUS | LTS0154787 |
| wikiData | Q82283863 |