Scroside D
PubChem CID: 10073778
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| Compound Synonyms | Scroside D, CHEBI:66442, Q27135003, 2-(3,4-dihydroxyphenyl)ethyl 3-O-beta-D-glucopyranosyl-beta-D-glucopyranoside, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C20H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FKUWQWJFTAWUKB-KOIGGHRSSA-N |
| Fcsp3 | 0.7 |
| Logs | -2.247 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.382 |
| Compound Name | Scroside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 478.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9009168545454553 |
| Inchi | InChI=1S/C20H30O13/c21-6-11-13(25)15(27)16(28)20(32-11)33-18-14(26)12(7-22)31-19(17(18)29)30-4-3-8-1-2-9(23)10(24)5-8/h1-2,5,11-29H,3-4,6-7H2/t11-,12-,13-,14-,15+,16-,17-,18+,19-,20+/m1/s1 |
| Smiles | C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neopicrorhiza Scrophulariiflora (Plant) Rel Props:Source_db:cmaup_ingredients