Basic information
- CAS
20547-45-9- Standard SMILES
CSC(=O)OCC1=CC2OC(=O)C3=COC(OC4OC(CO)C(O)C(O)C4O)C1C32- InChIKey
OJISWUQNQQWEND-UHFFFAOYSA-N- Molecular formula
- C18H22O11S
- Average molar mass
- 446.4 g/mol
- Monoisotopic mass
- 446.08828269
Overview
[2-Oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl methylsulfanylformate has been reported in Paederia and Lasianthus with data available.
Names & identifiers
- Preferred name
- [2-Oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl methylsulfanylformate
- IUPAC
- [2-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl methylsulfanylformate
- English name
- Paederoside
- Molecular formula
- C18H22O11S
- Molecular weight
- 446.43
Names & synonyms
paederoside [M+H]+orb1222526DTXSID50942724[(4S,7S,8S,11S)-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl methylsulfanylformateNSC305984NSC-305984[2-Oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl methylsulfanylformateAC-34345LS-14661NS00067911O-{[5-(Hexopyranosyloxy)-1-oxo-2a,4a,5,7b-tetrahydro-1H-2,6-dioxacyclopenta[cd]inden-4-yl]methyl} S-methyl carbonothioatePaederin
Show more names
PaederosidPaederosidePaederoside, 10 mM in DMSOPaederosidic acid g-lactoneCarbonothioic acid, O-[[(2aS,4aS,5S,7bS)-5-(β-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-1-oxo-1H-2,6-dioxacyclopent[cd]inden-4-yl]methyl] S-methyl esterS-Methyl O-(((2aS,2a1S,4aS,5S)-1-oxo-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2a,2a1,4a,5-tetrahydro-1H-2,6-dioxacyclopenta[cd]inden-4-yl)methyl) carbonothioate
Database identifiers
- CAS
20547-45-9- PubChem CID
- 328201
- DTXSID
DTXSID50942724
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 187 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 767
Physicochemical properties
- Melting point
- 122 · 122-123 °C
- Boiling point
- 737.3 · 737.3±70.0 °C(Predicted)
- Density
- 1.65 · 1.65±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- Powder
- pka
- 12.76 · 12.76±0.70(Predicted)
- color
- White to off-white
- biological source
- plant
- Water Solubility
- water: soluble
- Major Application
- metabolomicsvitamins, nutraceuticals, and natural products
- InChIKey
- OJISWUQNQQWEND-FCVLBCLDSA-N
- SMILES
- S(C)C(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@H]([C@H]1[C@@H]32)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO
- UNSPSC Code
- 12352205 · 12352205
- NACRES
- 25 · NA.25
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesPaederoside has good peripheral analgesic effect and central nerve analgesic effect, and also has good anti-inflammatory effect, therefore, it can be used alone or in combination with other pharmaceutically acceptable ingredients to prepare analgesic drugs and/or or anti-inflammatory drugs.
Preparation methods
PreparationTake the medicinal material of Paederia scandense, grind it, absorb it with macroporous resin, and elute it with ethanol solution. Add polyamide column, and finally add petroleum ether dropwise for recrystallization, and then Paederoside can be obtained.
Suppliers100 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
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ALB Technology Limited702-983-3769 · [email protected]
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四川精萃天成药物科技有限公司028-87865381 18108190480 · [email protected]
Additional notes
DefinitionChEBI: Paederoside is a glycoside.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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