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CHEBI:167695 - punicalagin
| Formula | C48H28O30 |
| Net Charge | 0 |
| Average Mass | 1084.722 |
| Monoisotopic Mass | 1084.06654 |
| SMILES | O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c5oc(=O)c6c(c(O)c(O)c7oc(=O)c4c5c76)-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]3OC(O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O |
| InChI | InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48?/m1/s1 |
| InChIKey | ZJVUMAFASBFUBG-UYMKNUMKSA-N |
| Wikipedia |
|---|
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Terminalia catappa (ncbitaxon:39993) | leaf (BTO:0000713) | PubMed (9720629) | |
| Punica granatum (ncbitaxon:22663) | husk (BTO:0000609) | DOI (10.1007/s43188-024-00246-z) |
| Roles Classification |
|---|
| Chemical Role: | antioxidant A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. |
| Biological Roles: | ferroptosis inhibitor Any substance that inhibits the process of ferroptosis (a type of programmed cell death dependent on iron and characterized by the accumulation of lipid peroxides) in organisms. autophagy inducer Any compound that induces the process of autophagy (the self-digestion of one or more components of a cell through the action of enzymes originating within the same cell). antiviral agent A substance that destroys or inhibits replication of viruses. antibacterial agent A substance (or active part thereof) that kills or slows the growth of bacteria. plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. apoptosis inducer Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms. |
| Applications: | nutraceutical A product in capsule, tablet or liquid form that provide essential nutrients, such as a vitamin, an essential mineral, a protein, an herb, or similar nutritional substance. anti-inflammatory agent Any compound that has anti-inflammatory effects. hepatoprotective agent Any compound that is able to prevent damage to the liver. antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. antiatherogenic agent A cardiovascular drug that prevents atherogenesis, the accumulation of lipid-containing plaques on the innermost layers of the arteries. Compare with antiatherosclerotic agent. astringent A compound that causes the contraction of body tissues, typically used to reduce bleeding from minor abrasions. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| punicalagin (CHEBI:167695) has functional parent D-glucopyranose (CHEBI:4167) |
| punicalagin (CHEBI:167695) has role anti-inflammatory agent (CHEBI:67079) |
| punicalagin (CHEBI:167695) has role antiatherogenic agent (CHEBI:50855) |
| punicalagin (CHEBI:167695) has role antibacterial agent (CHEBI:33282) |
| punicalagin (CHEBI:167695) has role antineoplastic agent (CHEBI:35610) |
| punicalagin (CHEBI:167695) has role antioxidant (CHEBI:22586) |
| punicalagin (CHEBI:167695) has role antiviral agent (CHEBI:22587) |
| punicalagin (CHEBI:167695) has role apoptosis inducer (CHEBI:68495) |
| punicalagin (CHEBI:167695) has role autophagy inducer (CHEBI:138880) |
| punicalagin (CHEBI:167695) has role ferroptosis inhibitor (CHEBI:173084) |
| punicalagin (CHEBI:167695) has role hepatoprotective agent (CHEBI:62868) |
| punicalagin (CHEBI:167695) has role nutraceutical (CHEBI:50733) |
| punicalagin (CHEBI:167695) has role plant metabolite (CHEBI:76924) |
| punicalagin (CHEBI:167695) is a carboxylic ester (CHEBI:33308) |
| punicalagin (CHEBI:167695) is a ellagitannin (CHEBI:23909) |
| punicalagin (CHEBI:167695) is conjugate acid of punicalagin(4−) (CHEBI:234435) |
| Incoming Relation(s) |
| α-punicalagin (CHEBI:233620) is a punicalagin (CHEBI:167695) |
| β-punicalagin (CHEBI:233621) is a punicalagin (CHEBI:167695) |
| punicalagin(4−) (CHEBI:234435) is conjugate base of punicalagin (CHEBI:167695) |
| IUPAC Name |
|---|
| (1R,35R,38R,55S)-6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.04,9.010,19.013,18.016,25.017,22.026,31.038,55.041,46.047,52]pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone (non-preferred name) |
| Manual Xrefs | Databases |
|---|---|
| 29272136 | ChemSpider |
| FDB016425 | FooDB |
| C00035378 | KNApSAcK |
| HMDB0005795 | HMDB |
| C22601 | KEGG COMPOUND |
| Punicalagin | Wikipedia |
| Registry Numbers | Sources |
|---|---|
| CAS:65995-63-3 | ChEBI |
| Citations |
|---|