(4R,4aR)-6-acetyl-4,4a-dimethyl-3,4,7,8-tetrahydronaphthalen-2-one
| Internal ID | 530fc30c-1057-49c4-8818-bcb6c9c1d825 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | (4R,4aR)-6-acetyl-4,4a-dimethyl-3,4,7,8-tetrahydronaphthalen-2-one |
| SMILES (Canonical) | CC1CC(=O)C=C2C1(C=C(CC2)C(=O)C)C |
| SMILES (Isomeric) | C[C@@H]1CC(=O)C=C2[C@]1(C=C(CC2)C(=O)C)C |
| InChI | InChI=1S/C14H18O2/c1-9-6-13(16)7-12-5-4-11(10(2)15)8-14(9,12)3/h7-9H,4-6H2,1-3H3/t9-,14+/m1/s1 |
| InChI Key | SQIKBHVDPFIEBX-OTYXRUKQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H18O2 |
| Molecular Weight | 218.29 g/mol |
| Exact Mass | 218.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7905 | 79.05% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6670 | 66.70% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8767 | 87.67% |
| OATP1B3 inhibitior | + | 0.9717 | 97.17% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6614 | 66.14% |
| P-glycoprotein inhibitior | - | 0.9708 | 97.08% |
| P-glycoprotein substrate | - | 0.8662 | 86.62% |
| CYP3A4 substrate | + | 0.5287 | 52.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8132 | 81.32% |
| CYP2C9 inhibition | - | 0.8720 | 87.20% |
| CYP2C19 inhibition | - | 0.6680 | 66.80% |
| CYP2D6 inhibition | - | 0.9187 | 91.87% |
| CYP1A2 inhibition | - | 0.8416 | 84.16% |
| CYP2C8 inhibition | - | 0.9320 | 93.20% |
| CYP inhibitory promiscuity | - | 0.8285 | 82.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4589 | 45.89% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.5126 | 51.26% |
| Skin irritation | + | 0.6017 | 60.17% |
| Skin corrosion | - | 0.9569 | 95.69% |
| Ames mutagenesis | - | 0.6983 | 69.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4324 | 43.24% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6927 | 69.27% |
| skin sensitisation | + | 0.7541 | 75.41% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5104 | 51.04% |
| Acute Oral Toxicity (c) | III | 0.8241 | 82.41% |
| Estrogen receptor binding | - | 0.7729 | 77.29% |
| Androgen receptor binding | + | 0.6703 | 67.03% |
| Thyroid receptor binding | - | 0.7639 | 76.39% |
| Glucocorticoid receptor binding | - | 0.6345 | 63.45% |
| Aromatase binding | - | 0.7822 | 78.22% |
| PPAR gamma | - | 0.7746 | 77.46% |
| Honey bee toxicity | - | 0.9374 | 93.74% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9738 | 97.38% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.69% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.75% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.08% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.18% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.94% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.82% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.45% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.45% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.35% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.04% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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