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
PubChem CID: 16129869
Connections displayed (default: 10).
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| Compound Synonyms | NSC636592, SCHEMBL12740961, AKOS015912889, NSC-636592, NS00127223, (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 |
|---|---|
| Topological Polar Surface Area | 511.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 78.0 |
| Description | Constituent of Punica granatum (pomegranate) Punicalagin is the major tannin component of Terminalia catappa and have been characterized to possess antioxidative and anti-genotoxic activities., T. catappa has been a popular folk medicine for preventing hepatoma and treating hepatitis in Taiwan, the leaves contain many hydrolyzable tannins. Although the leaves of T. catappa have been claimed to be effective in preventing hepatoma, the mechanism of its chemopreventive effect remains to be elucidated, and their effects on reactive oxygen species (ROS) mediated carcinogenesis are still unclear. (PMID: 16242868). Punicalagin is found in fruits and pomegranate. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2380.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 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 |
| Prediction Hob | 0.0 |
| Class | Tannins |
| Xlogp | 1.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydrolyzable tannins |
| Molecular Formula | C48H28O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJVUMAFASBFUBG-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -7.266 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 0.299 |
| Synonyms | 2,3-(S)-Hexahydroxydiphenoyl-4,6-(S,S)-gallagyl-D-glucose, 2,3-(S)-Hexahydroxydiphenoyl-4,6-(S,S)-gallagylglucose |
| Substituent Name | Hydrolyzable tannin, Ellagic_acid, Hexacarboxylic acid or derivatives, Macrolide, 7,8-dihydroxycoumarin, Gallic acid or derivatives, Isocoumarin, Coumarin, 2-benzopyran, 1-benzopyran, Benzopyran, Pyrogallol derivative, Benzenetriol, 1,2-diphenol, Pyranone, Benzenoid, Pyran, Heteroaromatic compound, Vinylogous acid, Secondary alcohol, Polyol, Lactone, Carboxylic acid ester, Oxacycle, Organoheterocyclic compound, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aldehyde, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | 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 |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1084.07 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1084.07 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1084.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.458463579487185 |
| 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 |
| Smiles | C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all