epi-beta-Cadinol
| Internal ID | bd597132-6e25-4161-b5e2-56657ace80d9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,4S,4aS,8aR)-1-methyl-6-methylidene-4-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h10,12-14,16H,3,5-9H2,1-2,4H3/t12-,13-,14+,15-/m0/s1 |
| InChI Key | DCGIIRVFKWJQME-XQLPTFJDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H26O |
| Molecular Weight | 222.37 g/mol |
| Exact Mass | 222.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| DCGIIRVFKWJQME-XQLPTFJDSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.8112 | 81.12% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5085 | 50.85% |
| OATP2B1 inhibitior | - | 0.8491 | 84.91% |
| OATP1B1 inhibitior | + | 0.9382 | 93.82% |
| OATP1B3 inhibitior | + | 0.8360 | 83.60% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8740 | 87.40% |
| P-glycoprotein inhibitior | - | 0.9330 | 93.30% |
| P-glycoprotein substrate | - | 0.7687 | 76.87% |
| CYP3A4 substrate | + | 0.5372 | 53.72% |
| CYP2C9 substrate | - | 0.5471 | 54.71% |
| CYP2D6 substrate | - | 0.7267 | 72.67% |
| CYP3A4 inhibition | - | 0.7988 | 79.88% |
| CYP2C9 inhibition | - | 0.6762 | 67.62% |
| CYP2C19 inhibition | - | 0.5646 | 56.46% |
| CYP2D6 inhibition | - | 0.9363 | 93.63% |
| CYP1A2 inhibition | - | 0.8301 | 83.01% |
| CYP2C8 inhibition | - | 0.8837 | 88.37% |
| CYP inhibitory promiscuity | - | 0.8478 | 84.78% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6083 | 60.83% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | + | 0.6463 | 64.63% |
| Skin irritation | + | 0.6334 | 63.34% |
| Skin corrosion | - | 0.9437 | 94.37% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5766 | 57.66% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5574 | 55.74% |
| skin sensitisation | + | 0.6955 | 69.55% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7342 | 73.42% |
| Acute Oral Toxicity (c) | III | 0.8950 | 89.50% |
| Estrogen receptor binding | - | 0.6290 | 62.90% |
| Androgen receptor binding | - | 0.5414 | 54.14% |
| Thyroid receptor binding | + | 0.5306 | 53.06% |
| Glucocorticoid receptor binding | - | 0.5137 | 51.37% |
| Aromatase binding | - | 0.7301 | 73.01% |
| PPAR gamma | - | 0.8594 | 85.94% |
| Honey bee toxicity | - | 0.8758 | 87.58% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9879 | 98.79% |
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 | 95.96% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.08% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.08% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.14% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.01% | 85.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.96% | 96.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.49% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.20% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.16% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.20% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.36% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.31% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10376279 |
| LOTUS | LTS0019054 |
| wikiData | Q104975357 |