8-Ethyl-7-(hydroxymethyl)-2,2,4-trimethyl-1,3,3a,5,6,7-hexahydroazulene-1,4-diol
| Internal ID | 48e3100c-cdd8-4795-89ca-6bb7ffd3cc36 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | 8-ethyl-7-(hydroxymethyl)-2,2,4-trimethyl-1,3,3a,5,6,7-hexahydroazulene-1,4-diol |
| SMILES (Canonical) | CCC1=C2C(CC(C2O)(C)C)C(CCC1CO)(C)O |
| SMILES (Isomeric) | CCC1=C2C(CC(C2O)(C)C)C(CCC1CO)(C)O |
| InChI | InChI=1S/C16H28O3/c1-5-11-10(9-17)6-7-16(4,19)12-8-15(2,3)14(18)13(11)12/h10,12,14,17-19H,5-9H2,1-4H3 |
| InChI Key | DBEFMCCAWQYJLP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H28O3 |
| Molecular Weight | 268.39 g/mol |
| Exact Mass | 268.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 2.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.6300 | 63.00% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4823 | 48.23% |
| OATP2B1 inhibitior | - | 0.8426 | 84.26% |
| OATP1B1 inhibitior | + | 0.9302 | 93.02% |
| OATP1B3 inhibitior | + | 0.9792 | 97.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6237 | 62.37% |
| BSEP inhibitior | - | 0.8980 | 89.80% |
| P-glycoprotein inhibitior | - | 0.9085 | 90.85% |
| P-glycoprotein substrate | - | 0.6980 | 69.80% |
| CYP3A4 substrate | + | 0.5207 | 52.07% |
| CYP2C9 substrate | - | 0.7574 | 75.74% |
| CYP2D6 substrate | - | 0.7625 | 76.25% |
| CYP3A4 inhibition | - | 0.6922 | 69.22% |
| CYP2C9 inhibition | - | 0.7603 | 76.03% |
| CYP2C19 inhibition | - | 0.8876 | 88.76% |
| CYP2D6 inhibition | - | 0.9038 | 90.38% |
| CYP1A2 inhibition | - | 0.8288 | 82.88% |
| CYP2C8 inhibition | - | 0.8348 | 83.48% |
| CYP inhibitory promiscuity | - | 0.6798 | 67.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6461 | 64.61% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | + | 0.8192 | 81.92% |
| Skin irritation | - | 0.5895 | 58.95% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4379 | 43.79% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5307 | 53.07% |
| skin sensitisation | - | 0.7129 | 71.29% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4799 | 47.99% |
| Acute Oral Toxicity (c) | III | 0.6681 | 66.81% |
| Estrogen receptor binding | - | 0.5181 | 51.81% |
| Androgen receptor binding | - | 0.6324 | 63.24% |
| Thyroid receptor binding | + | 0.5313 | 53.13% |
| Glucocorticoid receptor binding | + | 0.5851 | 58.51% |
| Aromatase binding | - | 0.5710 | 57.10% |
| PPAR gamma | - | 0.7430 | 74.30% |
| Honey bee toxicity | - | 0.9219 | 92.19% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9605 | 96.05% |
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 | 98.11% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.52% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.08% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.94% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.03% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.93% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.68% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.29% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.21% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.85% | 91.11% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.43% | 99.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.68% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.01% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163065528 |
| LOTUS | LTS0059879 |
| wikiData | Q103818239 |