(4aR)-7-acetyl-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one
| Internal ID | 5089356e-bc45-422e-b9f7-3d2e53a4708e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (4aR)-7-acetyl-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one |
| SMILES (Canonical) | CC1=C2C=C(CCC2(CCC1=O)C)C(=O)C |
| SMILES (Isomeric) | CC1=C2C=C(CC[C@@]2(CCC1=O)C)C(=O)C |
| InChI | InChI=1S/C14H18O2/c1-9-12-8-11(10(2)15)4-6-14(12,3)7-5-13(9)16/h8H,4-7H2,1-3H3/t14-/m1/s1 |
| InChI Key | VGNDVIXJJLLSAH-CQSZACIVSA-N |
| Popularity | 1 reference 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 | 1.90 |
| Atomic LogP (AlogP) | 2.98 |
| 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 | + | 0.9482 | 94.82% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7006 | 70.06% |
| OATP2B1 inhibitior | - | 0.8469 | 84.69% |
| OATP1B1 inhibitior | + | 0.9107 | 91.07% |
| OATP1B3 inhibitior | + | 0.9767 | 97.67% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7320 | 73.20% |
| P-glycoprotein inhibitior | - | 0.9516 | 95.16% |
| P-glycoprotein substrate | - | 0.9366 | 93.66% |
| CYP3A4 substrate | - | 0.5060 | 50.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8641 | 86.41% |
| CYP3A4 inhibition | - | 0.7668 | 76.68% |
| CYP2C9 inhibition | - | 0.8778 | 87.78% |
| CYP2C19 inhibition | - | 0.6366 | 63.66% |
| CYP2D6 inhibition | - | 0.9440 | 94.40% |
| CYP1A2 inhibition | - | 0.8822 | 88.22% |
| CYP2C8 inhibition | - | 0.9672 | 96.72% |
| CYP inhibitory promiscuity | - | 0.8516 | 85.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4714 | 47.14% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | + | 0.7671 | 76.71% |
| Skin irritation | + | 0.5551 | 55.51% |
| Skin corrosion | - | 0.9708 | 97.08% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6205 | 62.05% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6357 | 63.57% |
| skin sensitisation | + | 0.6914 | 69.14% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4630 | 46.30% |
| Acute Oral Toxicity (c) | III | 0.8191 | 81.91% |
| Estrogen receptor binding | - | 0.9350 | 93.50% |
| Androgen receptor binding | - | 0.5180 | 51.80% |
| Thyroid receptor binding | - | 0.7837 | 78.37% |
| Glucocorticoid receptor binding | - | 0.7200 | 72.00% |
| Aromatase binding | - | 0.7615 | 76.15% |
| PPAR gamma | - | 0.7769 | 77.69% |
| Honey bee toxicity | - | 0.9538 | 95.38% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.89% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.41% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.65% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.58% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.98% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.28% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.14% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.47% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.64% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.00% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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