3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-hydroxy-5-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl)-1H-pyridin-2-one
| Internal ID | 1c792b0b-f1f5-423e-97a3-f4888c0e389c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-hydroxy-5-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl)-1H-pyridin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H29NO6/c1-11-3-6-14-13(9-11)5-4-12(2)17(14)20(28)18-19(27)15(10-25-23(18)29)24(30)8-7-16(26)21-22(24)31-21/h4-5,10-14,17,21-22,30H,3,6-9H2,1-2H3,(H2,25,27,29) |
| InChI Key | FLDHEBAYUPEYMZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H29NO6 |
| Molecular Weight | 427.50 g/mol |
| Exact Mass | 427.19948764 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-hydroxy-5-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl)-1H-pyridin-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/ec0b9f40-824f-11ee-a4e2-7b93f96aa90e.jpg "2D Structure of 3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-hydroxy-5-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl)-1H-pyridin-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9595 | 95.95% |
| Caco-2 | - | 0.6846 | 68.46% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5351 | 53.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8026 | 80.26% |
| OATP1B3 inhibitior | + | 0.9291 | 92.91% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8430 | 84.30% |
| BSEP inhibitior | - | 0.6214 | 62.14% |
| P-glycoprotein inhibitior | - | 0.5252 | 52.52% |
| P-glycoprotein substrate | - | 0.5274 | 52.74% |
| CYP3A4 substrate | + | 0.6995 | 69.95% |
| CYP2C9 substrate | + | 0.8059 | 80.59% |
| CYP2D6 substrate | - | 0.8679 | 86.79% |
| CYP3A4 inhibition | - | 0.7802 | 78.02% |
| CYP2C9 inhibition | - | 0.8246 | 82.46% |
| CYP2C19 inhibition | - | 0.7081 | 70.81% |
| CYP2D6 inhibition | - | 0.9118 | 91.18% |
| CYP1A2 inhibition | - | 0.5876 | 58.76% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8620 | 86.20% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5716 | 57.16% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9594 | 95.94% |
| Skin irritation | - | 0.7633 | 76.33% |
| Skin corrosion | - | 0.9253 | 92.53% |
| Ames mutagenesis | - | 0.6440 | 64.40% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4808 | 48.08% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8305 | 83.05% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7668 | 76.68% |
| Acute Oral Toxicity (c) | III | 0.4639 | 46.39% |
| Estrogen receptor binding | + | 0.8018 | 80.18% |
| Androgen receptor binding | + | 0.6855 | 68.55% |
| Thyroid receptor binding | - | 0.5628 | 56.28% |
| Glucocorticoid receptor binding | + | 0.7618 | 76.18% |
| Aromatase binding | + | 0.5801 | 58.01% |
| PPAR gamma | + | 0.6187 | 61.87% |
| Honey bee toxicity | - | 0.8284 | 82.84% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5834 | 58.34% |
| Fish aquatic toxicity | + | 0.9277 | 92.77% |
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 | 98.85% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.20% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.01% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.50% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.97% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.55% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.90% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.45% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.81% | 86.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.26% | 98.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.95% | 92.94% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.69% | 85.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.02% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.56% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.93% | 93.40% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.67% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.66% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.27% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.09% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163064885 |
| LOTUS | LTS0252658 |
| wikiData | Q103819095 |