5-(1,4-dihydroxycyclohexyl)-2-hydroxy-3-[(2E,4E,6E)-8-(hydroxymethyl)deca-2,4,6-trienoyl]-1H-pyridin-4-one
| Internal ID | 13b449c7-2e77-4fd9-b5bb-4a492f8f9dcb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones |
| IUPAC Name | 5-(1,4-dihydroxycyclohexyl)-2-hydroxy-3-[(2E,4E,6E)-8-(hydroxymethyl)deca-2,4,6-trienoyl]-1H-pyridin-4-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)/b4-3+,7-5+,8-6+ |
| InChI Key | KQURUXJOTYKSMO-OKWWDJPNSA-N |
| Popularity | 0 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 | 2.00 |
| 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)-2-hydroxy-3-[(2E,4E,6E)-8-(hydroxymethyl)deca-2,4,6-trienoyl]-1H-pyridin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/5b1fce20-85ce-11ee-aba9-3d4834f3bf48.jpg "2D Structure of 5-(1,4-dihydroxycyclohexyl)-2-hydroxy-3-[(2E,4E,6E)-8-(hydroxymethyl)deca-2,4,6-trienoyl]-1H-pyridin-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9820 | 98.20% |
| Caco-2 | - | 0.8332 | 83.32% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8634 | 86.34% |
| OATP2B1 inhibitior | - | 0.7193 | 71.93% |
| OATP1B1 inhibitior | + | 0.8552 | 85.52% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9114 | 91.14% |
| BSEP inhibitior | + | 0.6879 | 68.79% |
| P-glycoprotein inhibitior | - | 0.5906 | 59.06% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6224 | 62.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8668 | 86.68% |
| CYP3A4 inhibition | - | 0.7302 | 73.02% |
| CYP2C9 inhibition | - | 0.8036 | 80.36% |
| CYP2C19 inhibition | - | 0.7250 | 72.50% |
| CYP2D6 inhibition | - | 0.8820 | 88.20% |
| CYP1A2 inhibition | - | 0.6577 | 65.77% |
| CYP2C8 inhibition | - | 0.7375 | 73.75% |
| CYP inhibitory promiscuity | - | 0.7379 | 73.79% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6834 | 68.34% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9600 | 96.00% |
| Skin irritation | - | 0.7849 | 78.49% |
| Skin corrosion | - | 0.9428 | 94.28% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3991 | 39.91% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.6694 | 66.94% |
| skin sensitisation | - | 0.8401 | 84.01% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.9181 | 91.81% |
| Acute Oral Toxicity (c) | III | 0.6433 | 64.33% |
| Estrogen receptor binding | + | 0.7502 | 75.02% |
| Androgen receptor binding | + | 0.6627 | 66.27% |
| Thyroid receptor binding | + | 0.5619 | 56.19% |
| Glucocorticoid receptor binding | + | 0.6058 | 60.58% |
| Aromatase binding | + | 0.7663 | 76.63% |
| PPAR gamma | + | 0.6118 | 61.18% |
| Honey bee toxicity | - | 0.8711 | 87.11% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.7918 | 79.18% |
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 | 97.63% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.92% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.72% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.72% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.29% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.10% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.30% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.73% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.58% | 92.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.32% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.83% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.52% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.62% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.17% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.97% | 95.93% |
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 | 50905870 |
| LOTUS | LTS0086974 |
| wikiData | Q77279255 |