(4S,4aS,5R,6S)-5-acetyl-6-hydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
| Internal ID | fb25f714-d3f4-40c4-9e21-cbaf0af7d246 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (4S,4aS,5R,6S)-5-acetyl-6-hydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20O3/c1-8-6-11(16)7-10-4-5-12(17)13(9(2)15)14(8,10)3/h7-8,12-13,17H,4-6H2,1-3H3/t8-,12-,13-,14+/m0/s1 |
| InChI Key | BXSWBTIMCNBLSB-PWURMNTRSA-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 | 1.20 |
| Atomic LogP (AlogP) | 1.89 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8304 | 83.04% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7803 | 78.03% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.8778 | 87.78% |
| OATP1B3 inhibitior | + | 0.9679 | 96.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.8751 | 87.51% |
| P-glycoprotein inhibitior | - | 0.9197 | 91.97% |
| P-glycoprotein substrate | - | 0.8012 | 80.12% |
| CYP3A4 substrate | + | 0.5870 | 58.70% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.8197 | 81.97% |
| CYP2C9 inhibition | - | 0.8754 | 87.54% |
| CYP2C19 inhibition | - | 0.8871 | 88.71% |
| CYP2D6 inhibition | - | 0.9478 | 94.78% |
| CYP1A2 inhibition | - | 0.9048 | 90.48% |
| CYP2C8 inhibition | - | 0.9121 | 91.21% |
| CYP inhibitory promiscuity | - | 0.9550 | 95.50% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Warning | 0.4807 | 48.07% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9332 | 93.32% |
| Skin irritation | + | 0.6253 | 62.53% |
| Skin corrosion | - | 0.9311 | 93.11% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5283 | 52.83% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5730 | 57.30% |
| skin sensitisation | - | 0.5716 | 57.16% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6024 | 60.24% |
| Acute Oral Toxicity (c) | III | 0.3860 | 38.60% |
| Estrogen receptor binding | - | 0.7892 | 78.92% |
| Androgen receptor binding | + | 0.6370 | 63.70% |
| Thyroid receptor binding | - | 0.6502 | 65.02% |
| Glucocorticoid receptor binding | - | 0.7448 | 74.48% |
| Aromatase binding | - | 0.8004 | 80.04% |
| PPAR gamma | - | 0.6063 | 60.63% |
| Honey bee toxicity | - | 0.9177 | 91.77% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9747 | 97.47% |
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 | 96.89% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.64% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.66% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.74% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.46% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.38% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.55% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.62% | 89.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.26% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53248053 |
| LOTUS | LTS0195308 |
| wikiData | Q104948230 |