Basic information
- CAS
145937-28-6- Standard SMILES
COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O- InChIKey
QWTDVAZCZORTDT-QBUVXBDPSA-N- Molecular formula
- C28H32O17
- Average molar mass
- 640.5 g/mol
- Monoisotopic mass
- 640.16394955
Overview
isolated from Cynanchum thesioides
Names & identifiers
- Preferred name
- Thesioideoside
- IUPAC
- 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
- English name
- thesioideoside
- Molecular formula
- C28H32O17
- Molecular weight
- 640.54
Names & synonyms
Thesioideoside145937-28-6DTXSID401632094H-1-Benzopyran-4-one, 3-((2-O-beta-D-glucopyranosyl-beta-D-galactopyranosyl)oxy)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-RefChem:189223DTXCID9085700Tamarixetin 3-glucosyl-(1->2)-galactosideLMPK12112402Quercetin 4'-methyl ether 3-glucosyl-(1->2)-galactoside; Thesioideoside5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 2-O-beta-D-glucopyranosyl-beta-D-galactopyranoside4H-1-Benzopyran-4-one, 3-[(2-O-β-D-glucopyranosyl-β-D-galactopyranosyl)oxy]-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-
Database identifiers
- CAS
145937-28-6- PubChem CID
- 5487516
- DTXSID
DTXSID40163209
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 275 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 8
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,060
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
Physicochemical properties
- Boiling point
- 1006.1 · 1006.1±65.0 °C(Predicted)
- Density
- 1.79 · 1.79±0.1 g/cm3(Predicted)
- pka
- 6.17 · 6.17±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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