Back to Search
Astragalin
CAS: 480-10-4 | C21H20O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
480-10-4
Molecular Formula:
C21H20O11
Molecular Mass:
448.38 g/mol
Names and Synonyms:
Astragalin
4H-1-Benzopyran-4-one, 3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-
Astragalin
3-(β-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Astragaline
Kaempferol 3-glucoside
3-Glucosylkaempferol
Kaempferol 3-β-D-glucoside
Kaempferol 3-β-D-glucopyranoside
4′,5,7-Trihydroxyflavone 3-β-D-glucopyranoside
K 5
Kaempferol 3-O-β-D-glucoside
Kaempferol 3-O-β-D-glucopyranoside
Kaempferol 3-O-glucopyranoside
Kaempferol 3-O-β-glucoside
Kaempferol 3-O-glucoside
Kaemferol 3-O-glucopyranoside
Kaempherol 3-O-β-D-glucopyranoside
Identifiers:
SMILES:
O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChI:
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
Key Properties
Melting Point
218-220 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 448.38 g/mol | CAS Common Chemistry |
| 448.3800000000002 g/mol | RDKit | |
| 448.1005614599999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Astragalin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JPUKWEQWGBDDQB-QSOFNFLRSA-N | CAS Common Chemistry |
| Melting Point | 218-220 °C | CAS Common Chemistry |
| Name | Astragalin | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 190.27999999999997 Ų | RDKit |
| LogP | -0.24449999999999966 | RDKit |
| Molar Refractivity | 107.30959999999999 | RDKit |
