5-(1,4-dihydroxycyclohexyl)-4-hydroxy-3-[8-(hydroxymethyl)deca-2,4,6-trienoyl]-1H-pyridin-2-one
| Internal ID | aca7e70b-45c9-440f-97ab-28674513e5eb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones |
| IUPAC Name | 5-(1,4-dihydroxycyclohexyl)-4-hydroxy-3-[8-(hydroxymethyl)deca-2,4,6-trienoyl]-1H-pyridin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H29NO6/c1-2-15(14-24)7-5-3-4-6-8-18(26)19-20(27)17(13-23-21(19)28)22(29)11-9-16(25)10-12-22/h3-8,13,15-16,24-25,29H,2,9-12,14H2,1H3,(H2,23,27,28) |
| InChI Key | KQURUXJOTYKSMO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H29NO6 |
| Molecular Weight | 403.50 g/mol |
| Exact Mass | 403.19948764 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 5-(1,4-dihydroxycyclohexyl)-4-hydroxy-3-[8-(hydroxymethyl)deca-2,4,6-trienoyl]-1H-pyridin-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5-14-dihydroxycyclohexyl-4-hydroxy-3-8-hydroxymethyldeca-246-trienoyl-1h-pyridin-2-one.jpg "2D Structure of 5-(1,4-dihydroxycyclohexyl)-4-hydroxy-3-[8-(hydroxymethyl)deca-2,4,6-trienoyl]-1H-pyridin-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9852 | 98.52% |
| Caco-2 | - | 0.8284 | 82.84% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8704 | 87.04% |
| OATP2B1 inhibitior | - | 0.7193 | 71.93% |
| OATP1B1 inhibitior | + | 0.8147 | 81.47% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9114 | 91.14% |
| BSEP inhibitior | + | 0.7464 | 74.64% |
| P-glycoprotein inhibitior | - | 0.5905 | 59.05% |
| P-glycoprotein substrate | - | 0.5492 | 54.92% |
| CYP3A4 substrate | + | 0.6329 | 63.29% |
| CYP2C9 substrate | - | 0.8069 | 80.69% |
| CYP2D6 substrate | - | 0.8772 | 87.72% |
| CYP3A4 inhibition | - | 0.6626 | 66.26% |
| CYP2C9 inhibition | - | 0.8081 | 80.81% |
| CYP2C19 inhibition | - | 0.7126 | 71.26% |
| CYP2D6 inhibition | - | 0.8828 | 88.28% |
| CYP1A2 inhibition | - | 0.6419 | 64.19% |
| CYP2C8 inhibition | - | 0.6920 | 69.20% |
| CYP inhibitory promiscuity | - | 0.7005 | 70.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6866 | 68.66% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9633 | 96.33% |
| Skin irritation | - | 0.7899 | 78.99% |
| Skin corrosion | - | 0.9468 | 94.68% |
| Ames mutagenesis | - | 0.5670 | 56.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4097 | 40.97% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.6070 | 60.70% |
| skin sensitisation | - | 0.8444 | 84.44% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.9064 | 90.64% |
| Acute Oral Toxicity (c) | III | 0.6551 | 65.51% |
| Estrogen receptor binding | + | 0.7897 | 78.97% |
| Androgen receptor binding | + | 0.6594 | 65.94% |
| Thyroid receptor binding | + | 0.5261 | 52.61% |
| Glucocorticoid receptor binding | + | 0.6051 | 60.51% |
| Aromatase binding | + | 0.7546 | 75.46% |
| PPAR gamma | + | 0.6183 | 61.83% |
| Honey bee toxicity | - | 0.8620 | 86.20% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.7912 | 79.12% |
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 | 97.90% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.68% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.91% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.75% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.09% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.10% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.84% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.55% | 94.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.99% | 92.88% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.61% | 83.10% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.39% | 89.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.34% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.28% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.10% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.50% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.07% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.03% | 99.23% |
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 | 163032190 |
| LOTUS | LTS0014216 |
| wikiData | Q104170530 |