[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID: 102408532
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 231.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C39H48O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MUMASVOACPGOAP-FAHWLZQFSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -4.695 |
| Rotatable Bond Count | 17.0 |
| Logd | 2.357 |
| Compound Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 788.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 788.289 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 788.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.383592342857146 |
| Inchi | InChI=1S/C39H48O17/c1-47-24-10-19(11-25(48-2)32(24)41)7-8-31(40)53-18-30-35(44)36(45)37(46)39(56-30)55-17-23-22(9-20-12-26(49-3)33(42)27(13-20)50-4)16-54-38(23)21-14-28(51-5)34(43)29(15-21)52-6/h7-8,10-15,22-23,30,35-39,41-46H,9,16-18H2,1-6H3/b8-7+/t22-,23-,30+,35+,36-,37+,38+,39+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C[C@H]2CO[C@@H]([C@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)O)O)O)C5=CC(=C(C(=C5)OC)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Narcissiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hyperbaena Columbica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Viburnum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients