2,5-Dihydroxy-3-pentadecyl-1,4-benzoquinone
| Internal ID | 8876fcd1-96dd-4d0a-80de-9381ebfceed3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones |
| IUPAC Name | 2,5-dihydroxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O |
| InChI | InChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(24)18(22)16-19(23)21(17)25/h16,22,25H,2-15H2,1H3 |
| InChI Key | GXDURRGUXLDZKN-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C21H34O4 |
| Molecular Weight | 350.50 g/mol |
| Exact Mass | 350.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 7.60 |
| CHEMBL462998 |
| 2,5-Dihydroxy-3-pentadecyl-[1,4]benzoquinone |
| BDBM50078882 |
| 21551-65-5 |
| 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 |
4300 nM 190 nM 170 nM 170 nM 180 nM 220 nM 230 nM 380 nM 60 nM 230 nM |
IC50 IC50 IC50 IC50 IC50 IC50 IC50 IC50 IC50 IC50 |
PMID: 8350094
via Super-PRED via Super-PRED via Super-PRED via Super-PRED via Super-PRED via Super-PRED via Super-PRED via Super-PRED PMID: 18710917 |
| CHEMBL3714079 | Q9NQS5 | G-protein coupled receptor 84 |
23.6 nM |
Ki |
via Super-PRED
|
| CHEMBL3414409 | Q2M385 | Macrophage-expressed gene 1 protein |
800 nM 2100 nM 900 nM 210 nM |
IC50 IC50 IC50 IC50 |
via Super-PRED
PMID: 541686 via Super-PRED via Super-PRED |
| CHEMBL4040 | P28482 | MAP kinase ERK2 |
125.9 nM |
Potency |
via Super-PRED
|
| CHEMBL5658 | O14684 | Prostaglandin E synthase |
200 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.23% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.24% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.20% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.16% | 91.11% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.02% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.39% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.64% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.38% | 99.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.59% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.34% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.51% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.58% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.23% | 86.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.85% | 92.86% |
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.
| Embelia angustifolia |
| Embelia ribes |
| PubChem | 4187769 |
| NPASS | NPC7029 |
| ChEMBL | CHEMBL462998 |
| LOTUS | LTS0267865 |
| wikiData | Q77386066 |