((2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(2,4,6-trimethoxyphenoxy)tetrahydro-2H-pyran-2-yl)methyl 3,4,5-trihydroxybenzoate
PubChem CID: 21670002
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 83013-65-4, MEGxp0_001414, ACon1_000612, NCGC00168913-01, BRD-K32402716-001-01-8, ((2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(2,4,6-trimethoxyphenoxy)tetrahydro-2H-pyran-2-yl)methyl 3,4,5-trihydroxybenzoate, ((2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(2,4,6-trimethoxyphenoxy)tetrahydro-2H-pyran-2-yl)methyl3,4,5-trihydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2,4,6-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C22H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKFOPXJJCZAISC-LNBCOLIQSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -2.718 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.492 |
| Compound Name | ((2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(2,4,6-trimethoxyphenoxy)tetrahydro-2H-pyran-2-yl)methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 498.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.772723685714287 |
| Inchi | InChI=1S/C22H26O13/c1-30-10-6-13(31-2)20(14(7-10)32-3)35-22-19(28)18(27)17(26)15(34-22)8-33-21(29)9-4-11(23)16(25)12(24)5-9/h4-7,15,17-19,22-28H,8H2,1-3H3/t15-,17-,18+,19-,22+/m1/s1 |
| Smiles | COC1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ephedra Equisetina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients