(E)-1-[4-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID: 162854746
Connections displayed (default: 10).
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| Topological Polar Surface Area | 216.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (E)-1-[4-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C26H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CUDMKIBPAYMWAD-NDHPNTEKSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -2.758 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.136 |
| Compound Name | (E)-1-[4-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 550.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.63487290769231 |
| Inchi | InChI=1S/C26H30O13/c27-10-19-22(39-25-23(34)26(35,11-28)12-36-25)20(32)21(33)24(38-19)37-15-6-7-16(18(31)9-15)17(30)8-3-13-1-4-14(29)5-2-13/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+/t19-,20-,21-,22-,23+,24+,25+,26-/m1/s1 |
| Smiles | C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OC3=CC(=C(C=C3)C(=O)/C=C/C4=CC=C(C=C4)O)O)CO)O)(CO)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients