3-[(2E,4E,6E,8E,10R)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one
| Internal ID | 9bc121c8-aa76-4676-b7b6-60a821477403 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines |
| IUPAC Name | 3-[(2E,4E,6E,8E,10R)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H27NO5/c1-4-17(2)15-18(3)9-7-5-6-8-10-22(28)23-24(29)21(16-26(31)25(23)30)19-11-13-20(27)14-12-19/h5-17,27,29,31H,4H2,1-3H3/b6-5+,9-7+,10-8+,18-15+/t17-/m1/s1 |
| InChI Key | MBPKWWNMUUTTPP-OSEYQMQZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H27NO5 |
| Molecular Weight | 421.50 g/mol |
| Exact Mass | 421.18892296 g/mol |
| Topological Polar Surface Area (TPSA) | 98.10 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.01 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 3-[(2E,4E,6E,8E,10R)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/65c0e760-8642-11ee-9bcf-31ed1cf38b14.jpg "2D Structure of 3-[(2E,4E,6E,8E,10R)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9327 | 93.27% |
| Caco-2 | - | 0.6843 | 68.43% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5593 | 55.93% |
| OATP2B1 inhibitior | - | 0.5759 | 57.59% |
| OATP1B1 inhibitior | + | 0.7618 | 76.18% |
| OATP1B3 inhibitior | + | 0.9324 | 93.24% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9269 | 92.69% |
| P-glycoprotein inhibitior | - | 0.4526 | 45.26% |
| P-glycoprotein substrate | - | 0.6373 | 63.73% |
| CYP3A4 substrate | + | 0.5876 | 58.76% |
| CYP2C9 substrate | + | 0.6031 | 60.31% |
| CYP2D6 substrate | - | 0.8877 | 88.77% |
| CYP3A4 inhibition | - | 0.7772 | 77.72% |
| CYP2C9 inhibition | - | 0.5353 | 53.53% |
| CYP2C19 inhibition | - | 0.5442 | 54.42% |
| CYP2D6 inhibition | - | 0.8454 | 84.54% |
| CYP1A2 inhibition | - | 0.6359 | 63.59% |
| CYP2C8 inhibition | + | 0.5092 | 50.92% |
| CYP inhibitory promiscuity | - | 0.5142 | 51.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.4655 | 46.55% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9179 | 91.79% |
| Skin irritation | - | 0.8030 | 80.30% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3853 | 38.53% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8279 | 82.79% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7053 | 70.53% |
| Nephrotoxicity | - | 0.6596 | 65.96% |
| Acute Oral Toxicity (c) | III | 0.6014 | 60.14% |
| Estrogen receptor binding | + | 0.7512 | 75.12% |
| Androgen receptor binding | + | 0.7781 | 77.81% |
| Thyroid receptor binding | + | 0.5470 | 54.70% |
| Glucocorticoid receptor binding | + | 0.6964 | 69.64% |
| Aromatase binding | - | 0.5105 | 51.05% |
| PPAR gamma | + | 0.7441 | 74.41% |
| Honey bee toxicity | - | 0.9109 | 91.09% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9731 | 97.31% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.01% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.26% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.97% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.53% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.30% | 91.11% |
| CHEMBL268 | P43235 | Cathepsin K | 86.65% | 96.85% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.29% | 90.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.43% | 91.71% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 83.06% | 98.35% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.67% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.57% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.63% | 93.10% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.34% | 95.64% |
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 | 163019289 |
| LOTUS | LTS0146323 |
| wikiData | Q105160889 |