(8-ethyl-1,4-dimethyl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-yl)methanol
| Internal ID | f37ba2c5-568d-42c2-b539-b7b7fc55757a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols |
| IUPAC Name | (8-ethyl-1,4-dimethyl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-yl)methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O/c1-4-12-6-5-9-15(3,10-16)13-8-7-11(2)14(12)13/h7-8,11-14,16H,4-6,9-10H2,1-3H3 |
| InChI Key | HHMZGTLMFPVSNL-UHFFFAOYSA-N |
| Popularity | 0 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 | 4.30 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.8461 | 84.61% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.7972 | 79.72% |
| OATP2B1 inhibitior | - | 0.8475 | 84.75% |
| OATP1B1 inhibitior | + | 0.8490 | 84.90% |
| OATP1B3 inhibitior | + | 0.9219 | 92.19% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9064 | 90.64% |
| P-glycoprotein inhibitior | - | 0.9540 | 95.40% |
| P-glycoprotein substrate | - | 0.8139 | 81.39% |
| CYP3A4 substrate | + | 0.5054 | 50.54% |
| CYP2C9 substrate | - | 0.7775 | 77.75% |
| CYP2D6 substrate | - | 0.7565 | 75.65% |
| CYP3A4 inhibition | - | 0.8167 | 81.67% |
| CYP2C9 inhibition | - | 0.5844 | 58.44% |
| CYP2C19 inhibition | - | 0.7309 | 73.09% |
| CYP2D6 inhibition | - | 0.8915 | 89.15% |
| CYP1A2 inhibition | - | 0.5933 | 59.33% |
| CYP2C8 inhibition | - | 0.8066 | 80.66% |
| CYP inhibitory promiscuity | - | 0.7155 | 71.55% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6520 | 65.20% |
| Eye corrosion | - | 0.8735 | 87.35% |
| Eye irritation | - | 0.5650 | 56.50% |
| Skin irritation | - | 0.7508 | 75.08% |
| Skin corrosion | - | 0.9743 | 97.43% |
| Ames mutagenesis | - | 0.8107 | 81.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3799 | 37.99% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5593 | 55.93% |
| skin sensitisation | + | 0.6745 | 67.45% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8555 | 85.55% |
| Acute Oral Toxicity (c) | III | 0.7783 | 77.83% |
| Estrogen receptor binding | - | 0.7863 | 78.63% |
| Androgen receptor binding | - | 0.6039 | 60.39% |
| Thyroid receptor binding | - | 0.5483 | 54.83% |
| Glucocorticoid receptor binding | - | 0.7241 | 72.41% |
| Aromatase binding | - | 0.7488 | 74.88% |
| PPAR gamma | - | 0.8024 | 80.24% |
| Honey bee toxicity | - | 0.9396 | 93.96% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9736 | 97.36% |
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 | 98.42% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.73% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.19% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.94% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.55% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.96% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.24% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.69% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.64% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.92% | 95.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.84% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.55% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.60% | 95.93% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 80.27% | 100.00% |
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| PubChem | 75211873 |
| LOTUS | LTS0137757 |
| wikiData | Q105028385 |