1,4-dimethyl-8-propan-2-yl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-ol
| Internal ID | 48317885-8773-41c7-9e50-ef86e970fa07 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 1,4-dimethyl-8-propan-2-yl-3a,5,6,7,8,8a-hexahydro-1H-azulen-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O/c1-10(2)12-6-5-9-15(4,16)13-8-7-11(3)14(12)13/h7-8,10-14,16H,5-6,9H2,1-4H3 |
| InChI Key | HFWPFTKIWIPREI-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 | 3.90 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.6589 | 65.89% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.6607 | 66.07% |
| OATP2B1 inhibitior | - | 0.8503 | 85.03% |
| OATP1B1 inhibitior | + | 0.9138 | 91.38% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9566 | 95.66% |
| P-glycoprotein inhibitior | - | 0.9382 | 93.82% |
| P-glycoprotein substrate | - | 0.8470 | 84.70% |
| CYP3A4 substrate | + | 0.5326 | 53.26% |
| CYP2C9 substrate | - | 0.7552 | 75.52% |
| CYP2D6 substrate | - | 0.7490 | 74.90% |
| CYP3A4 inhibition | - | 0.9136 | 91.36% |
| CYP2C9 inhibition | - | 0.7770 | 77.70% |
| CYP2C19 inhibition | - | 0.7790 | 77.90% |
| CYP2D6 inhibition | - | 0.9407 | 94.07% |
| CYP1A2 inhibition | - | 0.5322 | 53.22% |
| CYP2C8 inhibition | - | 0.9530 | 95.30% |
| CYP inhibitory promiscuity | - | 0.9218 | 92.18% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5913 | 59.13% |
| Eye corrosion | - | 0.9202 | 92.02% |
| Eye irritation | - | 0.6407 | 64.07% |
| Skin irritation | + | 0.7589 | 75.89% |
| Skin corrosion | - | 0.7946 | 79.46% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5222 | 52.22% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5536 | 55.36% |
| skin sensitisation | + | 0.6708 | 67.08% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8604 | 86.04% |
| Acute Oral Toxicity (c) | III | 0.7661 | 76.61% |
| Estrogen receptor binding | - | 0.7020 | 70.20% |
| Androgen receptor binding | - | 0.6165 | 61.65% |
| Thyroid receptor binding | - | 0.4947 | 49.47% |
| Glucocorticoid receptor binding | - | 0.6535 | 65.35% |
| Aromatase binding | - | 0.8535 | 85.35% |
| PPAR gamma | - | 0.8135 | 81.35% |
| Honey bee toxicity | - | 0.9324 | 93.24% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.3746 | 37.46% |
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 | 97.32% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.61% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.13% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.91% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.23% | 82.69% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.78% | 95.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.77% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.51% | 100.00% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 83.17% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.04% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.07% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.98% | 95.38% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.63% | 95.88% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.14% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.72% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75211807 |
| LOTUS | LTS0140813 |
| wikiData | Q105027594 |