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Molecule
Oroxylin A 7-O-Glucuronide
CAS: 36948-76-2 · C22H20O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36948-76-2
- Molecular Formula
- C22H20O11
- Molecular Mass
- 460.39 g/mol
Identifiers
CAS Registry Number
36948-76-2
SMILES
COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O
InChI Key
QXIPXNZUEQYPLZ-QSUZLTIMSA-N
InChI
InChI=1S/C22H20O11/c1-30-19-13(32-22-18(27)16(25)17(26)20(33-22)21(28)29)8-12-14(15(19)24)10(23)7-11(31-12)9-5-3-2-4-6-9/h2-8,16-18,20,22,24-27H,1H3,(H,28,29)/t16-,17-,18+,20-,22+/m0/s1
Names and Synonyms
- Oroxylin A 7-O-Glucuronide Common Name
- β-D-Glucopyranosiduronic acid, 5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl Synonym
- 5-Hydroxy-6-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl β-D-glucopyranosiduronic acid Synonym
- 6-Methoxybaicalein 7-glucuronide Synonym
- Oroxylin 7-glucuronide Synonym
- Oroxylin A 7-O-glucuronide Synonym
- Oroxylin A-7-O-β-D-glucuronide Synonym
- Oroxylin A glucoronide Synonym
- Oroxylin A 7-glucuronide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 460.39 g/mol | CAS Common Chemistry |
| 460.39100000000025 g/mol | RDKit | |
| 460.391 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1OC(OC2=CC=3OC(=CC(=O)C3C(O)=C2OC)C=4C=CC=CC4)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C22H20O11/c1-30-19-13(32-22-18(27)16(25)17(26)20(33-22)21(28)29)8-12-14(15(19)24)10(23)7-11(31-12)9-5-3-2-4-6-9/h2-8,16-18,20,22,24-27H,1H3,(H,28,29)/t16-,17-,18+,20-,22+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QXIPXNZUEQYPLZ-QSUZLTIMSA-N | CAS Common Chemistry |
| Name | Oroxylin A 7-O-glucuronide | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 176.12 Ų | RDKit |
| 172.21 Ų | chempirical lib | |
| LogP | 0.4452000000000003 | RDKit |
| 0.4452 | RDKit | |
| Molar Refractivity | 111.08200000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 460.10056145999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 460.39 g/mol. Edit any field — others recompute live.
