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5,4'-DIHYDROXY-7-METHOXYISOFLAVONE-4'-O-GLUCOSIDE
1. Names and Identifiers
- 1.1 Name
- 5,4'-DIHYDROXY-7-METHOXYISOFLAVONE-4'-O-GLUCOSIDE
- 1.2 Synonyms
- 3-(4-Hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-5-yl β-D-glucopyranoside; 3-(4-hydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one; 4H-1-Benzopyran-4-one, 5-(β-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-7-methoxy-; 5,4'-DIHYDROXY-7-METHOXYISOFLAVONE-4'-O-GLUCOSIDE; PRUNETIN 4'-GLUCOSIDE; Prunetin 5-glucoside; PRUNETIN-4'-GLUCOSIDE; PRUNETIN-4'-GLUCOSIDE 89595-66-4; Prunetinoside; PRUNITRIN;
- 1.3 CAS No.
- 89595-66-4
- 1.4 CID
- 184974
- 1.5 Molecular Formula
- C22H22O10
- 1.6 Inchi
- InChI=1S/C22H22O10/c1-29-12-6-14-17(18(25)13(9-30-14)10-2-4-11(24)5-3-10)15(7-12)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1
- 1.7 InChkey
- AJAGLPDYKVWJQE-RECXWPGBSA-N
- 1.8 Canonical Smiles
- COC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C(=CO2)C4=CC=C(C=C4)O
- 1.9 Isomers Smiles
- COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C(=CO2)C4=CC=C(C=C4)O
2. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
3. NMR Spectrum
4. Computed Properties
- Molecular Weight：446.40408g/mol
- Molecular Formula：C22H22O10
- Compound Is Canonicalized：True
- Exact Mass：0.6
- XLogP3-AA：446.12129689
- Monoisotopic Mass：446.12129689
- Complexity：690
- Rotatable Bond Count：5
- Hydrogen Bond Donor Count：5
- Hydrogen Bond Acceptor Count：10
- Topological Polar Surface Area：155
- Heavy Atom Count：：32
- Defined Atom Stereocenter Count：5
- Undefined Atom Stereocenter Count：0
- Defined Bond Stereocenter Count：0
- Undefined Bond Stereocenter Count：0
- Isotope Atom Count：0
- Covalently-Bonded Unit Count：1
- CACTVS Substructure Key Fingerprint：AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuYfI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==
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Tel:
Update Time:2024/10/29
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Tel:
Update Time:2019/11/25
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Tel:
Update Time:2022/01/01
6. Realated Product Infomation
EN
