2-(methoxymethyl)-5,5,8a-trimethyl-3-oxo-2,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid
| Internal ID | 7367aebc-1d39-4055-b27d-133266fbc261 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | 2-(methoxymethyl)-5,5,8a-trimethyl-3-oxo-2,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H26O4/c1-15(2)6-5-7-16(3)12(15)8-11(17)10(9-20-4)13(16)14(18)19/h10,12-13H,5-9H2,1-4H3,(H,18,19) |
| InChI Key | CLFUOPUPHRWXRO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O4 |
| Molecular Weight | 282.37 g/mol |
| Exact Mass | 282.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.76 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9716 | 97.16% |
| Caco-2 | + | 0.7539 | 75.39% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8781 | 87.81% |
| OATP2B1 inhibitior | - | 0.8508 | 85.08% |
| OATP1B1 inhibitior | + | 0.8544 | 85.44% |
| OATP1B3 inhibitior | + | 0.9135 | 91.35% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7326 | 73.26% |
| P-glycoprotein inhibitior | - | 0.7739 | 77.39% |
| P-glycoprotein substrate | - | 0.9405 | 94.05% |
| CYP3A4 substrate | + | 0.5764 | 57.64% |
| CYP2C9 substrate | + | 0.5856 | 58.56% |
| CYP2D6 substrate | - | 0.8621 | 86.21% |
| CYP3A4 inhibition | - | 0.7387 | 73.87% |
| CYP2C9 inhibition | - | 0.7592 | 75.92% |
| CYP2C19 inhibition | - | 0.8903 | 89.03% |
| CYP2D6 inhibition | - | 0.9636 | 96.36% |
| CYP1A2 inhibition | - | 0.8238 | 82.38% |
| CYP2C8 inhibition | - | 0.8501 | 85.01% |
| CYP inhibitory promiscuity | - | 0.9702 | 97.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9020 | 90.20% |
| Carcinogenicity (trinary) | Non-required | 0.6707 | 67.07% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.6997 | 69.97% |
| Skin irritation | - | 0.7454 | 74.54% |
| Skin corrosion | - | 0.9737 | 97.37% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7236 | 72.36% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6373 | 63.73% |
| skin sensitisation | - | 0.8666 | 86.66% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5624 | 56.24% |
| Acute Oral Toxicity (c) | III | 0.6865 | 68.65% |
| Estrogen receptor binding | + | 0.7425 | 74.25% |
| Androgen receptor binding | + | 0.6720 | 67.20% |
| Thyroid receptor binding | - | 0.5295 | 52.95% |
| Glucocorticoid receptor binding | + | 0.5742 | 57.42% |
| Aromatase binding | - | 0.7036 | 70.36% |
| PPAR gamma | - | 0.5465 | 54.65% |
| Honey bee toxicity | - | 0.9160 | 91.60% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9762 | 97.62% |
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 | 96.42% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.91% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.06% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.66% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.05% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.86% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.24% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.92% | 95.56% |
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 | 73205266 |
| LOTUS | LTS0033032 |
| wikiData | Q103817835 |