procyanidin B4 3-O-gallate
PubChem CID: 11614663
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| Compound Synonyms | procyanidin B4 3-O-gallate, CHEBI:75663, Q27145458, (-)-epicatechin-(4alpha->8)-(+)-catechin-3-O-gallate, (2R,2'R,3S,3'R,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3',5,5',7,7'-pentahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-3-yl 3,4,5-trihydroxybenzoate, [(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 288.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C37H30O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BXWABJPTCUDBMM-RJPGRGRJSA-N |
| Fcsp3 | 0.1621621621621621 |
| Logs | -4.597 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.705 |
| Compound Name | procyanidin B4 3-O-gallate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 730.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 730.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 730.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.616680124528307 |
| Inchi | InChI=1S/C37H30O16/c38-16-9-23(44)29-28(10-16)51-34(14-2-4-19(40)22(43)6-14)36(53-37(50)15-7-25(46)32(49)26(47)8-15)31(29)30-24(45)12-20(41)17-11-27(48)33(52-35(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,27,31,33-34,36,38-49H,11H2/t27-,31+,33-,34-,36+/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C(=CC(=C2[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)O)C7=CC(=C(C=C7)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients