Npc310437
Basic information
- CAS
117278-74-7- Standard SMILES
COc1cc(/C=C/COC(=O)CC(C)(CC(=O)O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
ABKPQICIFGNRAA-YCRPTBBLSA-N- Molecular formula
- C29H42O18
- Average molar mass
- 678.6 g/mol
- Monoisotopic mass
- 678.23711449
Names & identifiers
- Preferred name
- Npc310437
- IUPAC
- 5-[(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
- English name
- tangshenoside I
- Molecular formula
- C29H42O18
- Molecular weight
- 678.64
Names & synonyms
RefChem:1093067Npc3104375-[(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acidtangshenosideIUNII-9WKT543Z4XSCHEMBL30123615AC-34176E80570Q15427838tangshenoside Iβ-D-Glucopyranoside, 4-[(1E)-3-[(3S)-4-carboxy-3-(β-D-glucopyranosyloxy)-3-methyl-1-oxobutoxy]-1-propen-1-yl]-2,6-dimethoxyphenyl
Database identifiers
- CAS
117278-74-7- PubChem CID
- 6441191
Properties
Computed structural properties
- XLogP
- -2.6
- Topological polar surface area
- 281 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 16
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,020
Physicochemical properties
- Boiling point
- 993.4 · 993.4±65.0 °C(Predicted)
- Density
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- pka
- 4.06 · 4.06±0.10(Predicted)
- form
- Solid
- color
- Light yellow to yellow
- InChIKey
- ABKPQICIFGNRAA-QCRSBYCTNA-N
- FDA UNII
- 9 WKT543Z4X · 9WKT543Z4X
Chemistry & industry
Applications
UsesTangshenoside I, isolated from the roots of Codonopsis lanceolata, exhibits weak α-glucosidase inhibitory activities in vitro with an IC50 of 1.4 mM[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…