(4aR)-4,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
| Internal ID | 556a0bfd-78f2-4ee5-958e-7ecf0091099d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | (4aR)-4,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one |
| SMILES (Canonical) | CC1=CC(=O)C=C2C1(CCCC2)C |
| SMILES (Isomeric) | CC1=CC(=O)C=C2[C@@]1(CCCC2)C |
| InChI | InChI=1S/C12H16O/c1-9-7-11(13)8-10-5-3-4-6-12(9,10)2/h7-8H,3-6H2,1-2H3/t12-/m1/s1 |
| InChI Key | TXJKMYPSRQWMOL-GFCCVEGCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16O |
| Molecular Weight | 176.25 g/mol |
| Exact Mass | 176.120115130 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9852 | 98.52% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5071 | 50.71% |
| OATP2B1 inhibitior | - | 0.8509 | 85.09% |
| OATP1B1 inhibitior | + | 0.8871 | 88.71% |
| OATP1B3 inhibitior | + | 0.9745 | 97.45% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8494 | 84.94% |
| P-glycoprotein inhibitior | - | 0.9710 | 97.10% |
| P-glycoprotein substrate | - | 0.9417 | 94.17% |
| CYP3A4 substrate | - | 0.5616 | 56.16% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8709 | 87.09% |
| CYP3A4 inhibition | - | 0.8791 | 87.91% |
| CYP2C9 inhibition | - | 0.8411 | 84.11% |
| CYP2C19 inhibition | - | 0.7045 | 70.45% |
| CYP2D6 inhibition | - | 0.9261 | 92.61% |
| CYP1A2 inhibition | - | 0.7696 | 76.96% |
| CYP2C8 inhibition | - | 0.9540 | 95.40% |
| CYP inhibitory promiscuity | - | 0.7063 | 70.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4396 | 43.96% |
| Eye corrosion | - | 0.9767 | 97.67% |
| Eye irritation | + | 0.6847 | 68.47% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9694 | 96.94% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6896 | 68.96% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.7021 | 70.21% |
| skin sensitisation | + | 0.8237 | 82.37% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6700 | 67.00% |
| Acute Oral Toxicity (c) | III | 0.6660 | 66.60% |
| Estrogen receptor binding | - | 0.8530 | 85.30% |
| Androgen receptor binding | - | 0.5488 | 54.88% |
| Thyroid receptor binding | - | 0.7520 | 75.20% |
| Glucocorticoid receptor binding | - | 0.5862 | 58.62% |
| Aromatase binding | - | 0.7443 | 74.43% |
| PPAR gamma | - | 0.7837 | 78.37% |
| Honey bee toxicity | - | 0.9223 | 92.23% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9951 | 99.51% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.64% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.08% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.10% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.42% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.33% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.78% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.60% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.24% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.04% | 96.09% |
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 | 163106103 |
| LOTUS | LTS0033917 |
| wikiData | Q105266779 |