(4R)-4beta,4abeta-Dimethyl-6alpha-isopropenyl-8alpha-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalene-2-one
| Internal ID | c9604009-84c9-443d-bb6b-98d61c6d6a7b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | (4R,4aS,6S,8S)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one |
| SMILES (Canonical) | CC1CC(=O)C=C2C1(CC(CC2O)C(=C)C)C |
| SMILES (Isomeric) | C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](C[C@@H]2O)C(=C)C)C |
| InChI | InChI=1S/C15H22O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h7,10-11,14,17H,1,5-6,8H2,2-4H3/t10-,11-,14+,15+/m1/s1 |
| InChI Key | AHROGQKIGMNGTG-FIXIBIHLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8070 | 80.70% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5882 | 58.82% |
| OATP2B1 inhibitior | - | 0.8689 | 86.89% |
| OATP1B1 inhibitior | + | 0.9265 | 92.65% |
| OATP1B3 inhibitior | + | 0.9607 | 96.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9107 | 91.07% |
| P-glycoprotein inhibitior | - | 0.9252 | 92.52% |
| P-glycoprotein substrate | - | 0.7117 | 71.17% |
| CYP3A4 substrate | + | 0.5494 | 54.94% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.6395 | 63.95% |
| CYP2C9 inhibition | - | 0.8562 | 85.62% |
| CYP2C19 inhibition | - | 0.6331 | 63.31% |
| CYP2D6 inhibition | - | 0.9408 | 94.08% |
| CYP1A2 inhibition | - | 0.8189 | 81.89% |
| CYP2C8 inhibition | - | 0.8977 | 89.77% |
| CYP inhibitory promiscuity | - | 0.8717 | 87.17% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8813 | 88.13% |
| Carcinogenicity (trinary) | Non-required | 0.5314 | 53.14% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.8791 | 87.91% |
| Skin irritation | + | 0.5838 | 58.38% |
| Skin corrosion | - | 0.9578 | 95.78% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5903 | 59.03% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5458 | 54.58% |
| skin sensitisation | + | 0.5157 | 51.57% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6462 | 64.62% |
| Acute Oral Toxicity (c) | III | 0.8516 | 85.16% |
| Estrogen receptor binding | - | 0.7076 | 70.76% |
| Androgen receptor binding | - | 0.5230 | 52.30% |
| Thyroid receptor binding | - | 0.6601 | 66.01% |
| Glucocorticoid receptor binding | - | 0.5954 | 59.54% |
| Aromatase binding | + | 0.6767 | 67.67% |
| PPAR gamma | - | 0.7481 | 74.81% |
| Honey bee toxicity | - | 0.8197 | 81.97% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 | 96.60% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.77% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.39% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.61% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.70% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.32% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.24% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.08% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.09% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.67% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.14% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.43% | 89.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.15% | 97.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.09% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.68% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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