(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside
PubChem CID: 71728355
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| Compound Synonyms | Prunin 6''-O-gallate, CHEBI:73787, DTXSID901103519, Q27144109, 5,7,4'-trihydroxyflavanone 7-O-glucoside-6'-O-gallate, (2S)-2,3-Dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-[[6-O-(3,4,5-trihydroxybenzoyl)-I(2)-D-glucopyranosyl]oxy]-4H-1-benzopyran-4-one, (2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside, 54835-98-2 |
|---|---|
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C28H26O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNTKZTADYPALEE-RKLFNRSMSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.582 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.748 |
| Compound Name | (2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.132 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 586.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.13155525714286 |
| Inchi | InChI=1S/C28H26O14/c29-13-3-1-11(2-4-13)19-9-16(31)22-15(30)7-14(8-20(22)41-19)40-28-26(37)25(36)24(35)21(42-28)10-39-27(38)12-5-17(32)23(34)18(33)6-12/h1-8,19,21,24-26,28-30,32-37H,9-10H2/t19-,21+,24+,25-,26+,28+/m0/s1 |
| Smiles | C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C5=CC=C(C=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients