Siebolside B
PubChem CID: 16083169
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| Compound Synonyms | SIEBOLSIDE B, CHEMBL496072, [4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate, 908150-14-1 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Is Pains | False |
| Molecular Formula | C20H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUIFKSAQRHGZDL-BFMVXSJESA-N |
| Fcsp3 | 0.35 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Siebolside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.126 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 406.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 406.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.481006296551724 |
| Inchi | InChI=1S/C20H22O9/c21-9-15-16(23)17(24)18(25)20(29-15)28-14-8-11(6-7-13(14)22)10-27-19(26)12-4-2-1-3-5-12/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1 |
| Smiles | C1=CC=C(C=C1)C(=O)OCC2=CC(=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Populus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients