6-Hydroxy-4a,5-dimethyl-3-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
| Internal ID | 847a101b-8203-4a85-a7b0-2d7d2ddba3c7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | 6-hydroxy-4a,5-dimethyl-3-(2-methyloxiran-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one |
| SMILES (Canonical) | CC1C(CCC2=CC(=O)C(CC12C)C3(CO3)C)O |
| SMILES (Isomeric) | CC1C(CCC2=CC(=O)C(CC12C)C3(CO3)C)O |
| InChI | InChI=1S/C15H22O3/c1-9-12(16)5-4-10-6-13(17)11(7-14(9,10)2)15(3)8-18-15/h6,9,11-12,16H,4-5,7-8H2,1-3H3 |
| InChI Key | FRZRBHNGEJTFDA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.8793 | 87.93% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8015 | 80.15% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9191 | 91.91% |
| OATP1B3 inhibitior | + | 0.9741 | 97.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5393 | 53.93% |
| BSEP inhibitior | - | 0.6930 | 69.30% |
| P-glycoprotein inhibitior | - | 0.9095 | 90.95% |
| P-glycoprotein substrate | - | 0.7441 | 74.41% |
| CYP3A4 substrate | + | 0.5676 | 56.76% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.8645 | 86.45% |
| CYP3A4 inhibition | - | 0.8073 | 80.73% |
| CYP2C9 inhibition | - | 0.7037 | 70.37% |
| CYP2C19 inhibition | - | 0.6866 | 68.66% |
| CYP2D6 inhibition | - | 0.9399 | 93.99% |
| CYP1A2 inhibition | - | 0.7499 | 74.99% |
| CYP2C8 inhibition | - | 0.9236 | 92.36% |
| CYP inhibitory promiscuity | - | 0.9139 | 91.39% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5256 | 52.56% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9276 | 92.76% |
| Skin irritation | - | 0.5917 | 59.17% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6863 | 68.63% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5866 | 58.66% |
| skin sensitisation | - | 0.7927 | 79.27% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4724 | 47.24% |
| Acute Oral Toxicity (c) | III | 0.5342 | 53.42% |
| Estrogen receptor binding | - | 0.5857 | 58.57% |
| Androgen receptor binding | + | 0.5758 | 57.58% |
| Thyroid receptor binding | + | 0.5631 | 56.31% |
| Glucocorticoid receptor binding | + | 0.6468 | 64.68% |
| Aromatase binding | - | 0.6293 | 62.93% |
| PPAR gamma | - | 0.7987 | 79.87% |
| Honey bee toxicity | - | 0.7670 | 76.70% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9761 | 97.61% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.44% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.65% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.58% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.69% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.52% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.11% | 98.95% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.37% | 94.78% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.28% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.79% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.70% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.73% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.47% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.47% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.79% | 94.45% |
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 | 14543483 |
| LOTUS | LTS0268319 |
| wikiData | Q105000517 |