[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 46228751
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| Compound Synonyms | CHEMBL590289 |
|---|---|
| Topological Polar Surface Area | 331.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C38H50O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXRBUKCEZLRNOI-BRJAJVCCSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -2.206 |
| Rotatable Bond Count | 17.0 |
| Logd | -0.174 |
| Compound Name | [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 842.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 842.284 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 842.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.073249874576274 |
| Inchi | InChI=1S/C38H50O21/c1-16-28(46)31(49)30(48)25(55-16)14-53-35-34(59-27(45)8-5-18-3-6-20(41)22(43)11-18)26(15-54-37-33(51)32(50)29(47)24(13-39)57-37)58-38(36(35)56-17(2)40)52-10-9-19-4-7-21(42)23(44)12-19/h3-8,11-12,16,24-26,28-39,41-44,46-51H,9-10,13-15H2,1-2H3/b8-5+/t16-,24+,25-,26+,28-,29+,30-,31+,32-,33+,34+,35-,36+,37+,38+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)CO[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cistanche Tubulosa (Plant) Rel Props:Source_db:cmaup_ingredients