Labadoside
PubChem CID: 101093581
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| Compound Synonyms | Labadoside, CHEBI:192069, 1-[4-[3-acetyl-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]-1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone |
|---|---|
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 54.0 |
| Description | Constituent of the roots of Rumex patientia (patience dock). Labadoside is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 1-[4-[3-acetyl-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]-1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C38H42O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPWCRHGLKMYWOK-MRAPYLISSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -3.043 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.988 |
| Synonyms | Labadoside |
| Compound Name | Labadoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 754.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 754.247 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 754.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.598049674074078 |
| Inchi | InChI=1S/C38H42O16/c1-13-23(15(3)41)31(45)27-17(7-5-9-19(27)51-37-35(49)33(47)29(43)21(11-39)53-37)25(13)26-14(2)24(16(4)42)32(46)28-18(26)8-6-10-20(28)52-38-36(50)34(48)30(44)22(12-40)54-38/h5-10,21-22,29-30,33-40,43-50H,11-12H2,1-4H3/t21-,22-,29-,30-,33+,34+,35-,36-,37-,38-/m1/s1 |
| Smiles | CC1=C(C2=C(C(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=C1C(=O)C)O)C4=C(C(=C(C5=C4C=CC=C5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rumex Patientia (Plant) Rel Props:Source_db:cmaup_ingredients