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Molecule
Apigetrin
CAS: 578-74-5 · C21H20O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 578-74-5
- Molecular Formula
- C21H20O10
- Molecular Mass
- 432.38 g/mol
Identifiers
CAS Registry Number
578-74-5
SMILES
O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
InChI Key
KMOUJOKENFFTPU-QNDFHXLGSA-N
InChI
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
Names and Synonyms
- Apigetrin Common Name
- 4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)- Synonym
- Cosmosiin Synonym
- Apigenin, 7-β-D-glucopyranoside Synonym
- 7-(β-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Cosmetin Synonym
- Cosmosiine Synonym
- Cosmosioside Synonym
- 7-O-β-D-Glucopyranosylapigenin Synonym
- Apigenin 7-O-β-D-glucopyranoside Synonym
- Apigetrin Synonym
- Apigenin 7-β-D-glucoside Synonym
- 7-O-β-D-Glucosylapigenin Synonym
- Apigenin 7-O-β-D-glucoside Synonym
- 4′,5,7-Trihydroxyflavone 7-β-D-glucoside Synonym
- NSC 407303 Synonym
- Cosmociin Synonym
- Cosmoside Synonym
- Apigenin 7-O-glucoside Synonym
- Apigenin 7-O-β-glucopyranoside Synonym
- Apigenin 7-glucoside Synonym
- Apigenin 7-O-β-glucoside Synonym
- Apigenin-7-O-4C1-β-D-glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.38 g/mol | CAS Common Chemistry |
| 432.3810000000001 g/mol | RDKit | |
| 432.381 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Apigetrin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KMOUJOKENFFTPU-QNDFHXLGSA-N | CAS Common Chemistry |
| Melting Point | 229-232 °C | CAS Common Chemistry |
| Name | Apigenin 7-O-glucoside | CAS Common Chemistry |
| Apigetrin | CAS Common Chemistry | |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 170.04999999999998 Ų | RDKit |
| 170.05 Ų | RDKit | |
| 166.14 Ų | chempirical lib | |
| LogP | 0.04989999999999978 | RDKit |
| 0.0499 | RDKit | |
| Molar Refractivity | 105.64480000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 432.1056468399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
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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.
External Resources
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MW = 432.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20O10.
