(6aR, 11 aR)-3-hydroxy-9,l0-diMethoxy pterocarpan--7--O--β--D--glucoside
- Iupac Name：2-[(9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
- CAS No.: 94367-42-7
- Molecular Weight：462.4
- Modify Date.: 2022-11-05 22:15
1. Names and Identifiers
- 1.1 Name
- (6aR, 11 aR)-3-hydroxy-9,l0-diMethoxy pterocarpan--7--O--β--D--glucoside
- 1.2 Synonyms
(6aR,11aR)-3-Hydroxy-9,10-dimethoxypterocarpan 3-O-Β-D-glycoside (6aR,11aR)-9,10-Dimethoxypterocarpan 3-O-beta-D-glucoside (6aR,11aR)-9,10-Dimethoxypterocarpan 3-O-Β-D-glucoside (6αR,11αR)-9,10-dimethoxypterocarpan-3-β-D-glucoside 6H-Benzofuro[3,2-c][1]benzopyran, Β-D-glucopyranoside deriv. 9,10-Dimethoxyptercarpan-3-O-β-D-glucoside 9,10-Dimethoxypterocarpan 3-O-β-D-glucoside 9,10-Dimethoxy-pterocarpan-3-O-Β-D-glucopyranoside 9-O-Methylnissolin 3-O-glucoside Astrapterocarpan glucoside Methylnissolin-3-O-glucoside Β-D-Glucopyranoside, 6a,11a-dihydro-9,10-dimethoxy-6H-benzofuro[3,2-c][1]benzopyran-3-yl, (6aR-cis)-
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- 1.3 CAS No.
- 94367-42-7
- 1.4 CID
- 74977390
- 1.5 Molecular Formula
- C23H26O10 (isomer)
- 1.6 Inchi
- InChI=1S/C23H26O10/c1-28-14-6-5-11-13-9-30-15-7-10(3-4-12(15)20(13)33-21(11)22(14)29-2)31-23-19(27)18(26)17(25)16(8-24)32-23/h3-7,13,16-20,23-27H,8-9H2,1-2H3
- 1.7 InChIkey
- PCIXSTFFMHVOMF-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O)OC
- 1.9 Isomers Smiles
- COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O)OC
2. Properties
- 2.1 Density
- 1.456±0.06 g/cm3(Predicted)
- 2.1 Boiling point
- 646.3±55.0 °C(Predicted)
- 2.1 Precise Quality
- 462.15300
- 2.1 PSA
- 136.30000
- 2.1 logP
- 0.49220
- 2.1 Solubility
- 几乎不溶 (0.083 g/L) (25 oC),
- 2.2 Color/Form
- Powder
- 2.3 pKa
- 12.77±0.70(Predicted)
- 2.4 Water Solubility
- Practically insoluble (0.083 g/L) (25 oC)
3. 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
4. Other Information
- 4.0 Uses
- Methylnissolin-3-O-glucoside is a flavonoid from Radix Astragali (Astragalus membranaceus) which exhibits inhibitory effects on pro-inflammatory cytokine production in bone marrow.
5. Computational chemical data
- Molecular Weight: 462.4g/mol
- Molecular Formula: C23H26O10
- Compound Is Canonicalized: True
- XLogP3-AA: 0.8
- Exact Mass: 462.15259702
- Monoisotopic Mass: 462.15259702
- Complexity: 665
- Rotatable Bond Count: 5
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 10
- Topological Polar Surface Area: 136
- Heavy Atom Count: 33
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 7
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceB4PAAAAAAAAAAAAAAAAAAAASAAAAA0aIEAAAAAAEiRQAAAGgAACAAADRSwmAMyDoAABgCAAiBCAAACCAAgIAAIiAAGiIgdNyKEMRqieCKlwBUPqAfA4PwOoAABCAAIQABAAAIQABCAAAAAAAAAAA==
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