2-Hydroxy-5-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
| Internal ID | 132665bf-ba7e-4939-8615-4dffd61e916a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones |
| IUPAC Name | 2-hydroxy-5-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O |
| InChI | InChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)17(21)15-18(24-2)20(16)23/h15,22H,3-14H2,1-2H3 |
| InChI Key | FRAFMLCDGYVHNZ-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 6.80 |
| 2-Hydroxy-5-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione |
| Sorgoleone-364 |
| 2-hydroxy-5-methoxy-3-tridecyl-1,4-benzoquinone |
| 2-hydroxy-5-methoxy-3-tridecyl[1,4]benzoquinone |
| 2-Hydroxy-5-methoxy-3-tridecyl-[1,4]benzoquinone |
| 2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5-methoxy-3-tridecyl- |
| p-Benzoquinone, 2-hydroxy-5-methoxy-3-tridecyl- |
| 5-O-Methylrapanone |
| CHEMBL2269075 |
| SCHEMBL16465702 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase |
770 nM 590 nM 270 nM 560 nM 270 nM 680 nM 770 nM 920 nM |
IC50 IC50 IC50 IC50 IC50 IC50 IC50 IC50 |
PMID: 24479418
via Super-PRED via Super-PRED via Super-PRED via Super-PRED via Super-PRED via Super-PRED PMID: 25316316 |
| CHEMBL3414409 | Q2M385 | Macrophage-expressed gene 1 protein |
6100 nM |
IC50 |
PMID: 18271554
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.19% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.33% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.54% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.37% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.60% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.24% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.12% | 85.94% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.72% | 89.63% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.45% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.90% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.23% | 99.23% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.78% | 87.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.05% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.06% | 93.31% |
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.
To see more specific details click the taxa you are interested in.
| Sorghum bicolor |
| PubChem | 167846 |
| NPASS | NPC263382 |
| ChEMBL | CHEMBL2269075 |
| LOTUS | LTS0139748 |
| wikiData | Q82918569 |