Compound Summary
Compound Information
Aspalathin
Compound Name: | Aspalathin |
Compound CID: | 11282394 |
Synonyms: | Aspalathin 6027-43-6 Rooibos extract aspalathus linearis 3-(3,4-dihydroxyphenyl)-1-2,4,6-trihydroxy-3-(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-ylphenylpropan-1-one SCHEMBL1933939 More... |
Iupac Name: | 3-(3,4-dihydroxyphenyl)-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one |
InChI: | InChI=1S/C21H24O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)10(24)4-2-8-1-3-9(23)11(25)5-8/h1,3,5-6,14,17,19-23,25-31H,2,4,7H2/t14-,17-,19+,20-,21+/m1/s1 |
InChIKey: | VCPUQYKWJRESOC-VJXVFPJBSA-N |
Canonical Smiles: | C1=CC(=C(C=C1CCC(=O)C2=C(C=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O)O)O)O |
Isomeric Smiles: | C1=CC(=C(C=C1CCC(=O)C2=C(C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O |
Molecular Weight: | 452.4 |
Molecular Formula: | C21H24O11 |
Compound Structure
2D Structure:
3D Structure:
Computed Properties
Aspalathin
Molecular Weight: | 452.4 |
Molecular Formula: | C21H24O11 |
Hydrogen Bond Donor Count: | 9 |
Hydrogen Bond Acceptor Count: | 11 |
Rotatable Bond Count: | 6 |
Heavy Atom Count: | 32 |
Complexity: | 633 |
Synonyms
Aspalathin
| Aspalathin | Aspalathin |
|---|---|
Aspalathin |
6027-43-6 |
Rooibos extract aspalathus linearis |
3-(3,4-dihydroxyphenyl)-1-2,4,6-trihydroxy-3-(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-ylphenylpropan-1-one |
SCHEMBL1933939 |
CHEBI:79078 |
NSC791581 |
ZINC95910950 |
NSC-791581 |
XA166975 |
Aspalathin, primary pharmaceutical reference standard |
1-(3-C-beta-D-glucopyranosyl-2,4,6-trihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-1-propanone |
3-(3,4-dihydroxyphenyl)-3-beta-D-glucopyranosyl-2,4,6-trihydroxypropiophenone |
(1S)-1,5-anhydro-1-{3-3-(3,4-dihydroxyphenyl)propanoyl-2,4,6-trihydroxyphenyl}-D-glucitol |
Experimental Data
Aspalathin
| Species | Dosage | Unit | CG Lifespan(AVG/MED days) | TG Lifespan(AVG/MED days) | Lifespan Change(AVG/MED%) | CG Lifespan(MAX days) | TG Lifespan(MAX days) | Lifespan Change(MAX%) | Significant | Strain | Gender | PubMed | Active Label |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caenorhabditis elegans | 20 | umol/L | Unclear | N2 | 33683565 | ||||||||
| Caenorhabditis elegans | 50 | umol/L | Unclear | N2 | 33683565 | ||||||||
| Caenorhabditis elegans | 10 | umol/L | Unclear | N2 | 33683565 | ||||||||
| Caenorhabditis elegans | 10 | umol/L | NS | N2 | 33683565 | Inactive | |||||||
| Caenorhabditis elegans | 50 | umol/L | NS | N2 | 33683565 | Inactive | |||||||
| Caenorhabditis elegans | 20 | umol/L | NS | N2 | 33683565 | Inactive | |||||||
| Caenorhabditis elegans | 50 | umol/L | 20.5 | S | N2 | 33683565 | Active | ||||||
| Caenorhabditis elegans | 20 | umol/L | 24.4 | S | N2 | 33683565 | Active |
Experimental Data Visualization
Aspalathin
Statistics Data
Aspalathin
| Species | Lifespan Change(AVG/MED%) | Lifespan Change(MAX%) | Count Reference | Count Data point |
|---|---|---|---|---|
| Caenorhabditis elegans | 24.4 | 1 | 8 |
Statistics Data Visualization
Aspalathin
