5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-2-carboxylic acid
| Internal ID | 6f45a9ea-6a53-43f2-921d-7c24993d2670 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-2-carboxylic acid |
| SMILES (Canonical) | CC1(CCCC2(C1CC(=O)C(=C2)C(=O)O)C)C |
| SMILES (Isomeric) | CC1(CCCC2(C1CC(=O)C(=C2)C(=O)O)C)C |
| InChI | InChI=1S/C14H20O3/c1-13(2)5-4-6-14(3)8-9(12(16)17)10(15)7-11(13)14/h8,11H,4-7H2,1-3H3,(H,16,17) |
| InChI Key | QBZZOUVSXBBDKP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20O3 |
| Molecular Weight | 236.31 g/mol |
| Exact Mass | 236.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 2.80 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.7709 | 77.09% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8350 | 83.50% |
| OATP2B1 inhibitior | - | 0.8478 | 84.78% |
| OATP1B1 inhibitior | + | 0.9077 | 90.77% |
| OATP1B3 inhibitior | + | 0.8966 | 89.66% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.9274 | 92.74% |
| P-glycoprotein inhibitior | - | 0.9528 | 95.28% |
| P-glycoprotein substrate | - | 0.9578 | 95.78% |
| CYP3A4 substrate | - | 0.5502 | 55.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9018 | 90.18% |
| CYP3A4 inhibition | - | 0.8281 | 82.81% |
| CYP2C9 inhibition | - | 0.8575 | 85.75% |
| CYP2C19 inhibition | - | 0.8251 | 82.51% |
| CYP2D6 inhibition | - | 0.9593 | 95.93% |
| CYP1A2 inhibition | - | 0.7611 | 76.11% |
| CYP2C8 inhibition | - | 0.9468 | 94.68% |
| CYP inhibitory promiscuity | - | 0.9405 | 94.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5473 | 54.73% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | + | 0.6494 | 64.94% |
| Skin irritation | + | 0.6704 | 67.04% |
| Skin corrosion | - | 0.9504 | 95.04% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7879 | 78.79% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5041 | 50.41% |
| skin sensitisation | + | 0.5396 | 53.96% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6199 | 61.99% |
| Acute Oral Toxicity (c) | III | 0.5344 | 53.44% |
| Estrogen receptor binding | - | 0.7935 | 79.35% |
| Androgen receptor binding | - | 0.6833 | 68.33% |
| Thyroid receptor binding | - | 0.6694 | 66.94% |
| Glucocorticoid receptor binding | - | 0.5849 | 58.49% |
| Aromatase binding | - | 0.7761 | 77.61% |
| PPAR gamma | + | 0.6538 | 65.38% |
| Honey bee toxicity | - | 0.9519 | 95.19% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 | 95.67% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.10% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.22% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.99% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.63% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.62% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.39% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.70% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.99% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.68% | 97.25% |
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 | 73066917 |
| LOTUS | LTS0060930 |
| wikiData | Q105218115 |