1,2,3,16,17,18-Hexahydroxy-5,14-dioxo-5,7,8,11,12,14-hexahydro-10h-8,12-methanodibenzo(j,l)(1,4,8)trioxacyclotetradecine-10,11,19-triyl tris(3,4,5-trihydroxybenzoate)
PubChem CID: 475273
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| Compound Synonyms | 1,2,3,16,17,18-hexahydroxy-5,14-dioxo-5,7,8,11,12,14-hexahydro-10h-8,12-methanodibenzo[j,l][1,4,8]trioxacyclotetradecine-10,11,19-triyl tris(3,4,5-trihydroxybenzoate), DTXSID60332990, 80856-39-9, (6,7,8,11,12,13-hexahydroxy-3,16-dioxo-21,22-bis((3,4,5-trihydroxybenzoyl)oxy)-2,17,20-trioxatetracyclo(17.3.1.04,9.010,15)tricosa-4,6,8,10,12,14-hexaen-23-yl) 3,4,5-trihydroxybenzoate, [6,7,8,11,12,13-hexahydroxy-3,16-dioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 3,4,5-trihydroxybenzoate, 1,2,3,16,17,18-Hexahydroxy-5,14-dioxo-5,7,8,11,12,14-hexahydro-10h-8,12-methanodibenzo(j,l)(1,4,8)trioxacyclotetradecine-10,11,19-triyl tris(3,4,5-trihydroxybenzoate), 1,2,4-Tri-O-galloyl-3,6-(R)-hexahydroxydiphenoyl-b-D-glucopyranose, DTXCID20284082 |
|---|---|
| Topological Polar Surface Area | 444.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 67.0 |
| Description | Isolated from the leaf of Punica granatum (pomegranate). Punicafolin is found in fruits and pomegranate. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P23141 |
| Iupac Name | [6,7,8,11,12,13-hexahydroxy-3,16-dioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Class | Tannins |
| Xlogp | 2.4 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Hydrolyzable tannins |
| Molecular Formula | C41H30O26 |
| Inchi Key | DPBVYZVSXAZMAY-UHFFFAOYSA-N |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Synonyms | 1,2,4-Tri-O-galloyl-3,6-(R)-hexahydroxydiphenoyl-b-D-glucopyranose, Punicafolin, 6,7,8,11,12,13-Hexahydroxy-3,16-dioxo-21,22-bis(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4,6,8,10,12,14-hexaen-23-yl 3,4,5-trihydroxybenzoic acid |
| Compound Name | 1,2,3,16,17,18-Hexahydroxy-5,14-dioxo-5,7,8,11,12,14-hexahydro-10h-8,12-methanodibenzo(j,l)(1,4,8)trioxacyclotetradecine-10,11,19-triyl tris(3,4,5-trihydroxybenzoate) |
| Kingdom | Organic compounds |
| Exact Mass | 938.103 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 938.103 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 938.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)64-33-23-9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(8-22(49)30(54)32(25)56)40(61)65-34(33)35(66-37(58)11-3-17(44)27(51)18(45)4-11)41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12/h1-8,23,33-35,41-56H,9H2 |
| Smiles | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Hydrolyzable tannins |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all