(2S,3R,4S,5S,6R)-2-[2,4-dihydroxy-6-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 156013467
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4639639, BDBM50537865 |
|---|---|
| Topological Polar Surface Area | 309.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2,4-dihydroxy-6-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C40H42O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYPBRFYBSWFQOL-MHJZXJRGSA-N |
| Fcsp3 | 0.35 |
| Logs | -4.199 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.495 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[2,4-dihydroxy-6-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]phenoxy]-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 | -5.193306496551727 |
| Inchi | InChI=1S/C40H42O18/c41-14-26-30(48)32(50)34(52)39(55-26)57-37-21(10-3-16-1-6-18(43)7-2-16)28-25(13-24(37)47)54-36(17-4-8-19(44)9-5-17)29(28)22-11-20(45)12-23(46)38(22)58-40-35(53)33(51)31(49)27(15-42)56-40/h1-13,26-27,29-36,39-53H,14-15H2/b10-3+/t26-,27-,29+,30-,31-,32+,33+,34-,35-,36-,39+,40+/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C2=C(C(=CC3=C2[C@@H]([C@H](O3)C4=CC=C(C=C4)O)C5=C(C(=CC(=C5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients