(E)-1-[(2S,3R,4S,5R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxan-2-yl]-1-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-en-2-one
PubChem CID: 90469955
Connections displayed (default: 10).
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| Compound Synonyms | AC-34212, PD098982 |
|---|---|
| Topological Polar Surface Area | 301.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (E)-1-[(2S,3R,4S,5R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxan-2-yl]-1-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-en-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C34H42O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJMPGYOOYSOPLD-KIFGHFTESA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -2.519 |
| Rotatable Bond Count | 15.0 |
| Logd | -0.257 |
| Compound Name | (E)-1-[(2S,3R,4S,5R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxan-2-yl]-1-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-en-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 754.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 754.232 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 754.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.2871313698113256 |
| Inchi | InChI=1S/C34H42O19/c1-47-18-9-15(10-19(48-2)25(18)40)5-7-17(37)24(39)28-30(44)34(46,23(38)8-6-16-11-20(49-3)26(41)21(12-16)50-4)31(45)32(51-28)53-33(14-36)29(43)27(42)22(13-35)52-33/h5-12,22,24,27-32,35-36,39-46H,13-14H2,1-4H3/b7-5+,8-6+/t22-,24?,27-,28-,29+,30-,31+,32?,33?,34+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)C([C@@H]2[C@H]([C@]([C@H](C(O2)OC3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)(C(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients