5-(2,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)-3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-hydroxy-1H-pyridin-2-one
| Internal ID | 162b456c-364b-4002-9ddb-a32f494d0d4c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 5-(2,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)-3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-hydroxy-1H-pyridin-2-one |
| SMILES (Canonical) | CC1CCC2C(C1)C=CC(C2C(=O)C3=C(C(=CNC3=O)C4(CCC(C5C4O5)O)O)O)C |
| SMILES (Isomeric) | CC1CCC2C(C1)C=CC(C2C(=O)C3=C(C(=CNC3=O)C4(CCC(C5C4O5)O)O)O)C |
| InChI | InChI=1S/C24H31NO6/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/h4-5,10-14,16-17,21-22,26,30H,3,6-9H2,1-2H3,(H2,25,27,29) |
| InChI Key | YQTIWISENUYMQD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H31NO6 |
| Molecular Weight | 429.50 g/mol |
| Exact Mass | 429.21513771 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.25 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 5-(2,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)-3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-hydroxy-1H-pyridin-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/cc284220-83ee-11ee-86c7-77ee21398564.jpg "2D Structure of 5-(2,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)-3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-4-hydroxy-1H-pyridin-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9595 | 95.95% |
| Caco-2 | - | 0.6868 | 68.68% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5351 | 53.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8034 | 80.34% |
| OATP1B3 inhibitior | + | 0.9291 | 92.91% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8430 | 84.30% |
| BSEP inhibitior | - | 0.7269 | 72.69% |
| P-glycoprotein inhibitior | - | 0.5696 | 56.96% |
| P-glycoprotein substrate | + | 0.5763 | 57.63% |
| CYP3A4 substrate | + | 0.7062 | 70.62% |
| CYP2C9 substrate | + | 0.6030 | 60.30% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| 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 | - | 0.5827 | 58.27% |
| CYP inhibitory promiscuity | - | 0.8620 | 86.20% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5716 | 57.16% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9562 | 95.62% |
| Skin irritation | - | 0.7633 | 76.33% |
| Skin corrosion | - | 0.9253 | 92.53% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4584 | 45.84% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8305 | 83.05% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7873 | 78.73% |
| Acute Oral Toxicity (c) | III | 0.4639 | 46.39% |
| Estrogen receptor binding | + | 0.7832 | 78.32% |
| Androgen receptor binding | + | 0.6731 | 67.31% |
| Thyroid receptor binding | - | 0.5828 | 58.28% |
| Glucocorticoid receptor binding | + | 0.7695 | 76.95% |
| Aromatase binding | + | 0.5928 | 59.28% |
| PPAR gamma | - | 0.5177 | 51.77% |
| Honey bee toxicity | - | 0.8049 | 80.49% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| 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 | 99.03% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.76% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.61% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.65% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.17% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.98% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.54% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.83% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.14% | 89.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.94% | 95.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.23% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.35% | 93.04% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.88% | 85.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.42% | 86.33% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.17% | 89.05% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.75% | 97.28% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.72% | 98.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.48% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.29% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.22% | 85.14% |
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 | 54713321 |
| LOTUS | LTS0167542 |
| wikiData | Q104201983 |