3,5-DIHYDROXY-4'-METHOXYSTILBENE 3-O-BETA-D-GLUCOSIDE
- Iupac Name：(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
- CAS No.: 30197-14-9
- Molecular Weight：404.415
- Modify Date.: 2022-11-29 12:00
- Introduction:
Desoxyrhaponticin is a stilbene glycoside from the Tibetan nutritional food Rheum tanguticum Maxim. Desoxyrhaponticin is a Fatty acid synthase (FAS) inhibitor, and has apoptotic effect on human cancer cells[1].
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1. Names and Identifiers
- 1.1 Name
- 3,5-DIHYDROXY-4'-METHOXYSTILBENE 3-O-BETA-D-GLUCOSIDE
- 1.2 Synonyms
3,5-DIHYDROXY-4'-METHOXYSTILBENE 3-O-BETA-D-GLUCOSIDE Deoxyrhaponticin deoxyrhapontin from rhubarb root DEOXYRHAPONTIN(RG)
- 1.3 CAS No.
- 30197-14-9
- 1.4 CID
- 5316606
- 1.5 Molecular Formula
- C21H24O8 (isomer)
- 1.6 Inchi
- InChI=1S/C21H24O8/c1-27-15-6-4-12(5-7-15)2-3-13-8-14(23)10-16(9-13)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1
- 1.7 InChIkey
- MFMQRDLLSRLUJY-DXKBKAGUSA-N
- 1.8 Canonical Smiles
- COC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O
- 1.9 Isomers Smiles
- COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
2. Properties
- 2.1 Density
- 1.433±0.06 g/cm3(Predicted)
- 2.1 Boiling point
- 700.5±60.0 °C(Predicted)
- 2.1 Refractive index
- 1.691
- 2.1 Flash Point
- 377.5±32.9 °C
- 2.1 Precise Quality
- 404.14700
- 2.1 PSA
- 128.84000
- 2.1 logP
- 0.74990
- 2.1 Solubility
- Very 微溶 (0.77 g/L) (25 oC),
- 2.2 Storage
- 2-8°C
- 2.3 Color/Form
- Powder
- 2.4 pKa
- 9.19±0.10(Predicted)
- 2.5 StorageTemp
- 2-8°C
4. 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
5. Synthesis Route
30197-14-9Total: 7 Synthesis Route
7. Computational chemical data
- Molecular Weight: 404.415g/mol
- Molecular Formula: C21H24O8
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 404.14711772
- Monoisotopic Mass: 404.14711772
- Complexity: 521
- Rotatable Bond Count: 6
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 8
- Topological Polar Surface Area: 129
- Heavy Atom Count: 29
- Defined Atom Stereocenter Count: 5
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAAABQAAAGgAACAAADBSwmAMyDoAABgCAAiBCAAACCAAgIAAIiAAGCIgdNyKGMRqieCClwBUPuAfA4BwOIAABCAAAAABAAAIQAAAAAAAAAAAAAA==
8. Question & Answer
-
Background and overview[1][2] Rhubarb is a well-known traditional Chinese medicinal material in my country. Its medicinal use was first recorded in the "Shen Nong's Materia Medica" and is listed as a ..
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10. Realated Product Infomation
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