(2R,3S,4R,5R,6S)-2-[4-[(1R,2R,3E)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydroinden-1-yl]-2,6-dihydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162970203
Connections displayed (default: 10).
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| Topological Polar Surface Area | 320.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,3S,4R,5R,6S)-2-[4-[(1R,2R,3E)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydroinden-1-yl]-2,6-dihydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C40H42O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBEMSKGLAXPNQZ-MFTMFLDGSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.934 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.229 |
| Compound Name | (2R,3S,4R,5R,6S)-2-[4-[(1R,2R,3E)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydroinden-1-yl]-2,6-dihydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 810.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 810.237 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 810.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.9380064965517265 |
| Inchi | InChI=1S/C40H42O18/c41-13-25-30(48)33(51)35(53)39(55-25)57-37-22(45)10-17(11-23(37)46)28-27(16-3-7-19(44)8-4-16)20(9-15-1-5-18(43)6-2-15)21-12-24(47)38(32(50)29(21)28)58-40-36(54)34(52)31(49)26(14-42)56-40/h1-12,25-28,30-31,33-36,39-54H,13-14H2/b20-9-/t25-,26-,27+,28-,30-,31-,33+,34+,35-,36-,39+,40+/m0/s1 |
| Smiles | C1=CC(=CC=C1/C=C/2\[C@H]([C@@H](C3=C(C(=C(C=C23)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)C5=CC(=C(C(=C5)O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)O)C7=CC=C(C=C7)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ilex Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients