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Molecule
Luteolin 4′-O-Glucoside
CAS: 6920-38-3 · C21H20O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6920-38-3
- Molecular Formula
- C21H20O11
- Molecular Mass
- 448.38 g/mol
Identifiers
CAS Registry Number
6920-38-3
SMILES
O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12
InChI Key
UHNXUSWGOJMEFO-QNDFHXLGSA-N
InChI
InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
Names and Synonyms
- Luteolin 4′-O-Glucoside Common Name
- 4H-1-Benzopyran-4-one, 2-[4-(β-D-glucopyranosyloxy)-3-hydroxyphenyl]-5,7-dihydroxy- Synonym
- Flavone, 3′,4′,5,7-tetrahydroxy-, 4′-β-D-glucopyranoside Synonym
- Luteolin 4′-glucoside Synonym
- Glucopyranoside, luteolin-4′, β-D- Synonym
- 2-[4-(β-D-Glucopyranosyloxy)-3-hydroxyphenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one Synonym
- Luteolin 4′-O-β-D-glucoside Synonym
- Luteolin 4′-O-β-D-glucopyranoside Synonym
- Juncein Synonym
- 4′-β-D-Glucosylluteolin Synonym
- Luteolin 4′-O-glucoside Synonym
- 3′,4′,5,7-Tetrahydroxyflavone 4′-β-D-glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 448.38 g/mol | CAS Common Chemistry |
| 448.38000000000017 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC4OC(CO)C(O)C(O)C4O)=C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UHNXUSWGOJMEFO-QNDFHXLGSA-N | CAS Common Chemistry |
| Melting Point | 178-179 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Luteolin 4′-O-glucoside | 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 |
| 190.28 Ų | RDKit | |
| 186.37 Ų | chempirical lib | |
| LogP | -0.24450000000000055 | RDKit |
| -0.2445 | RDKit | |
| Molar Refractivity | 107.30959999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 448.1005614599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 448.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20O11.
