(2R,3R,4R,5S,6R)-2-[4-[(1S,2S,3E)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-dihydroinden-1-yl]-2,6-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 163188941
Connections displayed (default: 10).
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| Topological Polar Surface Area | 302.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,3R,4R,5S,6R)-2-[4-[(1S,2S,3E)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-dihydroinden-1-yl]-2,6-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C40H42O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYDHYXXMXHPISD-LHPZLNMLSA-N |
| Fcsp3 | 0.35 |
| Logs | -1.713 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.145 |
| Compound Name | (2R,3R,4R,5S,6R)-2-[4-[(1S,2S,3E)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methylidene]-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-dihydroinden-1-yl]-2,6-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 778.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 778.247 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 778.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.49825485714286 |
| Inchi | InChI=1S/C40H42O16/c41-13-25-32(48)35(51)37(53)39(55-25)30-22(45)10-17(11-23(30)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)31(34(50)29(21)28)40-38(54)36(52)33(49)26(14-42)56-40/h1-12,25-28,32-33,35-54H,13-14H2/b20-9-/t25-,26-,27+,28-,32-,33-,35+,36+,37-,38-,39-,40-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/2\[C@@H]([C@H](C3=C(C(=C(C=C23)O)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC(=C(C(=C5)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