5-(2,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)-4-hydroxy-3-(5-hydroxy-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1H-pyridin-2-one
| Internal ID | 80af6615-0043-4dae-ad2a-a259ca4a7604 |
| 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)-4-hydroxy-3-(5-hydroxy-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1H-pyridin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H31NO7/c1-10-3-6-13-12(5-4-11(2)18(13)27)16(10)20(29)17-19(28)14(9-25-23(17)30)24(31)8-7-15(26)21-22(24)32-21/h3,6,9-13,15-16,18,21-22,26-27,31H,4-5,7-8H2,1-2H3,(H2,25,28,30) |
| InChI Key | UPBGFFSUJLZEHG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H31NO7 |
| Molecular Weight | 445.50 g/mol |
| Exact Mass | 445.21005233 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.22 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 5-(2,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)-4-hydroxy-3-(5-hydroxy-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1H-pyridin-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/781c49c0-82d0-11ee-b415-712d0a2e4f75.jpg "2D Structure of 5-(2,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)-4-hydroxy-3-(5-hydroxy-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1H-pyridin-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9459 | 94.59% |
| Caco-2 | - | 0.7424 | 74.24% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4469 | 44.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8241 | 82.41% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8680 | 86.80% |
| BSEP inhibitior | - | 0.8015 | 80.15% |
| P-glycoprotein inhibitior | - | 0.6347 | 63.47% |
| P-glycoprotein substrate | + | 0.5819 | 58.19% |
| CYP3A4 substrate | + | 0.6911 | 69.11% |
| CYP2C9 substrate | + | 0.6030 | 60.30% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | - | 0.7682 | 76.82% |
| CYP2C9 inhibition | - | 0.8029 | 80.29% |
| CYP2C19 inhibition | - | 0.7355 | 73.55% |
| CYP2D6 inhibition | - | 0.9070 | 90.70% |
| CYP1A2 inhibition | - | 0.6102 | 61.02% |
| CYP2C8 inhibition | + | 0.4447 | 44.47% |
| CYP inhibitory promiscuity | - | 0.8287 | 82.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5273 | 52.73% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9514 | 95.14% |
| Skin irritation | - | 0.7674 | 76.74% |
| Skin corrosion | - | 0.9180 | 91.80% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5353 | 53.53% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8275 | 82.75% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8451 | 84.51% |
| Acute Oral Toxicity (c) | III | 0.4694 | 46.94% |
| Estrogen receptor binding | + | 0.7812 | 78.12% |
| Androgen receptor binding | + | 0.6687 | 66.87% |
| Thyroid receptor binding | - | 0.5629 | 56.29% |
| Glucocorticoid receptor binding | + | 0.7691 | 76.91% |
| Aromatase binding | + | 0.5425 | 54.25% |
| PPAR gamma | - | 0.5187 | 51.87% |
| Honey bee toxicity | - | 0.8157 | 81.57% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7453 | 74.53% |
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 | 98.98% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.87% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.92% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.47% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.72% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.67% | 95.56% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.12% | 95.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.09% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.42% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.99% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.71% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.64% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.74% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.61% | 92.94% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.23% | 85.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.06% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.98% | 94.80% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.42% | 83.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162995714 |
| LOTUS | LTS0251365 |
| wikiData | Q104198564 |