(4S,4aS,5R,6S,8S)-5-acetyl-6,8-dihydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
| Internal ID | ee51eaae-1561-455c-b55a-cd8306acd271 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (4S,4aS,5R,6S,8S)-5-acetyl-6,8-dihydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20O4/c1-7-4-9(16)5-10-11(17)6-12(18)13(8(2)15)14(7,10)3/h5,7,11-13,17-18H,4,6H2,1-3H3/t7-,11-,12-,13-,14+/m0/s1 |
| InChI Key | ZCPUJBYFMYMSQH-NOOROHOASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20O4 |
| Molecular Weight | 252.31 g/mol |
| Exact Mass | 252.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.5855 | 58.55% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5816 | 58.16% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.9208 | 92.08% |
| OATP1B3 inhibitior | + | 0.9410 | 94.10% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9129 | 91.29% |
| P-glycoprotein inhibitior | - | 0.9239 | 92.39% |
| P-glycoprotein substrate | - | 0.7240 | 72.40% |
| CYP3A4 substrate | + | 0.5761 | 57.61% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.6491 | 64.91% |
| CYP2C9 inhibition | - | 0.8680 | 86.80% |
| CYP2C19 inhibition | - | 0.9294 | 92.94% |
| CYP2D6 inhibition | - | 0.9182 | 91.82% |
| CYP1A2 inhibition | - | 0.8296 | 82.96% |
| CYP2C8 inhibition | - | 0.9522 | 95.22% |
| CYP inhibitory promiscuity | - | 0.8435 | 84.35% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5131 | 51.31% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9535 | 95.35% |
| Skin irritation | + | 0.5503 | 55.03% |
| Skin corrosion | - | 0.9241 | 92.41% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6334 | 63.34% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5833 | 58.33% |
| skin sensitisation | - | 0.6001 | 60.01% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5820 | 58.20% |
| Acute Oral Toxicity (c) | I | 0.3858 | 38.58% |
| Estrogen receptor binding | - | 0.6249 | 62.49% |
| Androgen receptor binding | + | 0.5940 | 59.40% |
| Thyroid receptor binding | - | 0.5471 | 54.71% |
| Glucocorticoid receptor binding | - | 0.7359 | 73.59% |
| Aromatase binding | - | 0.7944 | 79.44% |
| PPAR gamma | - | 0.6814 | 68.14% |
| Honey bee toxicity | - | 0.8683 | 86.83% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9685 | 96.85% |
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 | 96.50% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.60% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.46% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.74% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.76% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.85% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.33% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.90% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.58% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.21% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53248054 |
| LOTUS | LTS0222137 |
| wikiData | Q105371359 |