7-(1-Hydroxy-2-methoxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
| Internal ID | 56b4383f-eb3d-4bb8-9edd-5d20984ef08c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes |
| IUPAC Name | 7-(1-hydroxy-2-methoxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol |
| SMILES (Canonical) | CC1(CCC(CC2C1CCC2(C)O)C(C)(CO)OC)O |
| SMILES (Isomeric) | CC1(CCC(CC2C1CCC2(C)O)C(C)(CO)OC)O |
| InChI | InChI=1S/C16H30O4/c1-14(18)7-5-11(16(3,10-17)20-4)9-13-12(14)6-8-15(13,2)19/h11-13,17-19H,5-10H2,1-4H3 |
| InChI Key | ZQKHJAAYIFIRJZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H30O4 |
| Molecular Weight | 286.41 g/mol |
| Exact Mass | 286.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9757 | 97.57% |
| Caco-2 | + | 0.7421 | 74.21% |
| Blood Brain Barrier | + | 0.5635 | 56.35% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4916 | 49.16% |
| OATP2B1 inhibitior | - | 0.8512 | 85.12% |
| OATP1B1 inhibitior | + | 0.8968 | 89.68% |
| OATP1B3 inhibitior | + | 0.8990 | 89.90% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8333 | 83.33% |
| BSEP inhibitior | - | 0.8238 | 82.38% |
| P-glycoprotein inhibitior | - | 0.9201 | 92.01% |
| P-glycoprotein substrate | - | 0.8394 | 83.94% |
| CYP3A4 substrate | + | 0.6338 | 63.38% |
| CYP2C9 substrate | - | 0.6061 | 60.61% |
| CYP2D6 substrate | - | 0.7408 | 74.08% |
| CYP3A4 inhibition | - | 0.7906 | 79.06% |
| CYP2C9 inhibition | - | 0.6828 | 68.28% |
| CYP2C19 inhibition | - | 0.8064 | 80.64% |
| CYP2D6 inhibition | - | 0.9577 | 95.77% |
| CYP1A2 inhibition | - | 0.6687 | 66.87% |
| CYP2C8 inhibition | - | 0.6605 | 66.05% |
| CYP inhibitory promiscuity | - | 0.9629 | 96.29% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.7658 | 76.58% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.7584 | 75.84% |
| Skin irritation | - | 0.6965 | 69.65% |
| Skin corrosion | - | 0.9691 | 96.91% |
| Ames mutagenesis | - | 0.7854 | 78.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5254 | 52.54% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5783 | 57.83% |
| skin sensitisation | - | 0.8137 | 81.37% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5962 | 59.62% |
| Acute Oral Toxicity (c) | III | 0.6520 | 65.20% |
| Estrogen receptor binding | + | 0.6893 | 68.93% |
| Androgen receptor binding | - | 0.4883 | 48.83% |
| Thyroid receptor binding | + | 0.6691 | 66.91% |
| Glucocorticoid receptor binding | + | 0.6301 | 63.01% |
| Aromatase binding | + | 0.5849 | 58.49% |
| PPAR gamma | - | 0.7437 | 74.37% |
| Honey bee toxicity | - | 0.7382 | 73.82% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.5492 | 54.92% |
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 | 99.82% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.44% | 97.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.48% | 95.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.46% | 96.43% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.79% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.58% | 97.09% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 90.33% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.40% | 91.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.16% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.14% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.96% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.61% | 97.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.29% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.30% | 86.92% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.61% | 95.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.57% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.78% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.76% | 92.62% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 80.71% | 91.96% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.54% | 92.68% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.34% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162891133 |
| LOTUS | LTS0104762 |
| wikiData | Q104202683 |