Cyclobakuchiol A
| Internal ID | 8bf9bafa-4cbd-4b4a-bc8e-ee5dee9de21e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Cyclohexylphenols |
| IUPAC Name | 4-[(1S,2S,5R)-5-ethenyl-5-methyl-2-prop-1-en-2-ylcyclohexyl]phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H24O/c1-5-18(4)11-10-16(13(2)3)17(12-18)14-6-8-15(19)9-7-14/h5-9,16-17,19H,1-2,10-12H2,3-4H3/t16-,17-,18-/m1/s1 |
| InChI Key | DUTYKARAVUNUBK-KZNAEPCWSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C18H24O |
| Molecular Weight | 256.40 g/mol |
| Exact Mass | 256.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.04 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 4-[(1S,2S,5R)-5-Ethenyl-5-methyl-2-prop-1-en-2-ylcyclohexyl]phenol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.7540 | 75.40% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6737 | 67.37% |
| OATP2B1 inhibitior | - | 0.7168 | 71.68% |
| OATP1B1 inhibitior | + | 0.8382 | 83.82% |
| OATP1B3 inhibitior | + | 0.8697 | 86.97% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9168 | 91.68% |
| P-glycoprotein inhibitior | - | 0.9290 | 92.90% |
| P-glycoprotein substrate | - | 0.8103 | 81.03% |
| CYP3A4 substrate | + | 0.5631 | 56.31% |
| CYP2C9 substrate | - | 0.5774 | 57.74% |
| CYP2D6 substrate | + | 0.3461 | 34.61% |
| CYP3A4 inhibition | - | 0.6330 | 63.30% |
| CYP2C9 inhibition | - | 0.7797 | 77.97% |
| CYP2C19 inhibition | - | 0.5560 | 55.60% |
| CYP2D6 inhibition | - | 0.9358 | 93.58% |
| CYP1A2 inhibition | - | 0.5555 | 55.55% |
| CYP2C8 inhibition | + | 0.7693 | 76.93% |
| CYP inhibitory promiscuity | + | 0.5145 | 51.45% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7639 | 76.39% |
| Carcinogenicity (trinary) | Non-required | 0.5427 | 54.27% |
| Eye corrosion | - | 0.9421 | 94.21% |
| Eye irritation | - | 0.5602 | 56.02% |
| Skin irritation | - | 0.6456 | 64.56% |
| Skin corrosion | - | 0.9119 | 91.19% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7799 | 77.99% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5400 | 54.00% |
| skin sensitisation | + | 0.6087 | 60.87% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6210 | 62.10% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4898 | 48.98% |
| Acute Oral Toxicity (c) | III | 0.8245 | 82.45% |
| Estrogen receptor binding | + | 0.6208 | 62.08% |
| Androgen receptor binding | + | 0.6285 | 62.85% |
| Thyroid receptor binding | + | 0.5877 | 58.77% |
| Glucocorticoid receptor binding | + | 0.5500 | 55.00% |
| Aromatase binding | + | 0.7215 | 72.15% |
| PPAR gamma | + | 0.5851 | 58.51% |
| Honey bee toxicity | - | 0.8784 | 87.84% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| 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 | 98.04% | 91.11% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 96.53% | 98.35% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.91% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.59% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.09% | 96.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 92.41% | 97.64% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.93% | 95.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.90% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.74% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.56% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.55% | 95.89% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.13% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.22% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.87% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 81.52% | 89.76% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.83% | 91.79% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.53% | 90.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.44% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.06% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10083762 |
| LOTUS | LTS0056882 |
| wikiData | Q104989415 |