(4aR,6S,8aS)-6-acetyl-4a-hydroxy-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
| Internal ID | 6b57d610-3bfd-4a86-ae1a-dfe182d4763e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (4aR,6S,8aS)-6-acetyl-4a-hydroxy-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one |
| SMILES (Canonical) | CC1=CC(=O)CC2(C1(CC(CC2)C(=O)C)O)C |
| SMILES (Isomeric) | CC1=CC(=O)C[C@]2([C@@]1(C[C@H](CC2)C(=O)C)O)C |
| InChI | InChI=1S/C14H20O3/c1-9-6-12(16)8-13(3)5-4-11(10(2)15)7-14(9,13)17/h6,11,17H,4-5,7-8H2,1-3H3/t11-,13-,14-/m0/s1 |
| InChI Key | OQDPINWRWLARPI-UBHSHLNASA-N |
| Popularity | 1 reference 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 | 0.40 |
| Atomic LogP (AlogP) | 2.03 |
| 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 | + | 0.7968 | 79.68% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8381 | 83.81% |
| OATP2B1 inhibitior | - | 0.8504 | 85.04% |
| OATP1B1 inhibitior | + | 0.9168 | 91.68% |
| OATP1B3 inhibitior | + | 0.9621 | 96.21% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8615 | 86.15% |
| P-glycoprotein inhibitior | - | 0.9761 | 97.61% |
| P-glycoprotein substrate | - | 0.8324 | 83.24% |
| CYP3A4 substrate | + | 0.5993 | 59.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8953 | 89.53% |
| CYP3A4 inhibition | - | 0.6255 | 62.55% |
| CYP2C9 inhibition | - | 0.8704 | 87.04% |
| CYP2C19 inhibition | - | 0.8330 | 83.30% |
| CYP2D6 inhibition | - | 0.9498 | 94.98% |
| CYP1A2 inhibition | - | 0.9420 | 94.20% |
| CYP2C8 inhibition | - | 0.9314 | 93.14% |
| CYP inhibitory promiscuity | - | 0.9395 | 93.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5245 | 52.45% |
| Eye corrosion | - | 0.9946 | 99.46% |
| Eye irritation | - | 0.6014 | 60.14% |
| Skin irritation | + | 0.6694 | 66.94% |
| Skin corrosion | - | 0.9574 | 95.74% |
| Ames mutagenesis | - | 0.8060 | 80.60% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6824 | 68.24% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | + | 0.4874 | 48.74% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5914 | 59.14% |
| Acute Oral Toxicity (c) | III | 0.5553 | 55.53% |
| Estrogen receptor binding | - | 0.6476 | 64.76% |
| Androgen receptor binding | - | 0.4904 | 49.04% |
| Thyroid receptor binding | - | 0.7902 | 79.02% |
| Glucocorticoid receptor binding | - | 0.6663 | 66.63% |
| Aromatase binding | - | 0.7028 | 70.28% |
| PPAR gamma | - | 0.8609 | 86.09% |
| Honey bee toxicity | - | 0.9054 | 90.54% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9913 | 99.13% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.01% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.60% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.05% | 85.30% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.26% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.63% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.57% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.28% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.27% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.25% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.18% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.54% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.23% | 95.56% |
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