3-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-2-hydroxy-5-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl)-1H-pyridin-4-one
| Internal ID | 958c8ad8-d4b3-4f7a-b497-00fa632afd9c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 3-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-2-hydroxy-5-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl)-1H-pyridin-4-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)/t11-,12-,13-,14-,17-,21?,22?,24?/m0/s1 |
| InChI Key | FLDHEBAYUPEYMZ-NYMLZVIWSA-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 | 2.70 |
| 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-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-2-hydroxy-5-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl)-1H-pyridin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/01d9e880-85b8-11ee-b206-1762027b3dc2.jpg "2D Structure of 3-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-2-hydroxy-5-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl)-1H-pyridin-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9550 | 95.50% |
| Caco-2 | - | 0.6517 | 65.17% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5249 | 52.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8216 | 82.16% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8430 | 84.30% |
| BSEP inhibitior | - | 0.6669 | 66.69% |
| P-glycoprotein inhibitior | - | 0.5303 | 53.03% |
| P-glycoprotein substrate | - | 0.5198 | 51.98% |
| CYP3A4 substrate | + | 0.6989 | 69.89% |
| CYP2C9 substrate | + | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.8538 | 85.38% |
| CYP3A4 inhibition | - | 0.8288 | 82.88% |
| CYP2C9 inhibition | - | 0.8182 | 81.82% |
| CYP2C19 inhibition | - | 0.7075 | 70.75% |
| CYP2D6 inhibition | - | 0.9062 | 90.62% |
| CYP1A2 inhibition | - | 0.5980 | 59.80% |
| CYP2C8 inhibition | + | 0.4826 | 48.26% |
| CYP inhibitory promiscuity | - | 0.8820 | 88.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5763 | 57.63% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9599 | 95.99% |
| Skin irritation | - | 0.7616 | 76.16% |
| Skin corrosion | - | 0.9232 | 92.32% |
| Ames mutagenesis | - | 0.7140 | 71.40% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4566 | 45.66% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5448 | 54.48% |
| skin sensitisation | - | 0.8287 | 82.87% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8180 | 81.80% |
| Acute Oral Toxicity (c) | III | 0.4733 | 47.33% |
| Estrogen receptor binding | + | 0.7670 | 76.70% |
| Androgen receptor binding | + | 0.6837 | 68.37% |
| Thyroid receptor binding | - | 0.5255 | 52.55% |
| Glucocorticoid receptor binding | + | 0.7526 | 75.26% |
| Aromatase binding | + | 0.6347 | 63.47% |
| PPAR gamma | + | 0.5766 | 57.66% |
| Honey bee toxicity | - | 0.8499 | 84.99% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6034 | 60.34% |
| Fish aquatic toxicity | + | 0.9281 | 92.81% |
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 | 99.28% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.70% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.32% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.65% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.42% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.11% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.22% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.16% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.66% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.25% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.80% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.10% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.70% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.46% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.67% | 93.04% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.26% | 85.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.23% | 82.69% |
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 | 10251920 |
| LOTUS | LTS0144652 |
| wikiData | Q77384108 |