Procyanidin B-5 3,3'-di-O-gallate
PubChem CID: 3086518
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Procyanidin B-5 3,3'-di-O-gallate, 106533-60-2, [(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate, PROCYANIDINB533DIOGALLATE, 3,3'-Di-O-galloylprocyanidin B5, Procyanidin B5 3,3'-di-O-gallate, DTXSID20147643, CHEBI:185582, HY-N9777, AKOS040762692, DA-66882, CS-0203770, F92801, 3-O-Galloylepicatechin-(4beta->6)-epicatechin-3-O-gallate, (2R,2'R,3R,3'R,4S)-2,2'-bis(3,4-Dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromene-3,3'-diyl bis(3,4,5-trihydroxybenzoate), (2R,3R)-2-(3,4-Dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate, (2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyphenyl)carbonyloxy]-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate, [(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-4-yl]-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 354.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 64.0 |
| Description | Constituent of commercial rhubarb (Rheum subspecies). Procyanidin B5 3,3'-digallate is found in tea and green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | 4.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Biflavonoids and polyflavonoids |
| Molecular Formula | C44H34O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LFBGVECYPPCVDS-QNPRKUGLSA-N |
| Fcsp3 | 0.1363636363636363 |
| Logs | -4.113 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.559 |
| Synonyms | 3-O-Galloylepicatechin-(4beta->6)-epicatechin-3-O-gallate, 3,3'-Di-O-galloylprocyanidin B5, Procyanidin b-5 3,3'-di-O-gallate, Procyanidin B5 3,3'-di-O-gallate, Procyanidin B5 3,3'-digallate, Procyanidin b5 3,3'-di-O-gallate, (2R,3R)-2-(3,4-Dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid, Procyanidin b5 3,3'-digallic acid |
| Compound Name | Procyanidin B-5 3,3'-di-O-gallate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 882.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 882.164 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 882.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -8.096213200000005 |
| Inchi | InChI=1S/C44H34O20/c45-19-11-25(50)34-32(12-19)62-41(16-2-4-22(47)24(49)6-16)42(64-44(60)18-9-29(54)39(58)30(55)10-18)36(34)35-26(51)14-31-20(37(35)56)13-33(40(61-31)15-1-3-21(46)23(48)5-15)63-43(59)17-7-27(52)38(57)28(53)8-17/h1-12,14,33,36,40-42,45-58H,13H2/t33-,36-,40-,41-,42-/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Biflavonoids and polyflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rheum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all