(2S,3R)-2-[4-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2,6-dimethoxyphenoxy]-3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl beta-D-glucopyranoside
PubChem CID: 122391241
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| Compound Synonyms | CHEBI:131773, tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether 9''-O-beta-D-glucopyranoside, (2S,3R)-2-[4-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2,6-dimethoxyphenoxy]-3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 244.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 5,7-dihydroxy-2-[4-[(1R,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C33H36O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTKUHKWWAMSHEE-XBQYKTMKSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -4.304 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.745 |
| Compound Name | (2S,3R)-2-[4-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2,6-dimethoxyphenoxy]-3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 688.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 688.2 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 688.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8954818979591854 |
| Inchi | InChI=1S/C33H36O16/c1-43-21-6-14(4-5-17(21)36)28(39)26(13-46-33-31(42)30(41)29(40)25(12-34)49-33)48-32-23(44-2)7-15(8-24(32)45-3)20-11-19(38)27-18(37)9-16(35)10-22(27)47-20/h4-11,25-26,28-31,33-37,39-42H,12-13H2,1-3H3/t25-,26+,28-,29-,30+,31-,33-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H](C3=CC(=C(C=C3)O)OC)O)OC)C4=CC(=O)C5=C(C=C(C=C5O4)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients