Theasinensin A
[(2R,3R)-2-[2-[6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Also Known As: Theasinensin A|Theasinensin D|Theasinensin|Theasinensin H|BGCDG|Spectrum_000210|theasinensin A (D)|SpecPlus_000187|Spectrum2_000166|Spectrum3_001800|Spectrum4_000886|Spectrum5_000886|BSPBio_003359|KBioGR_001292|KBioSS_000690|DivK1c_006283|SPBio_000031|KBio1_001227|KBio2_000690|KBio2_003258|KBio2_005826|KBio3_002861|2',2'-BISEPIGALLOCATECHIN DIGALLATE|2',2'''"-Bisepigallocatechin digallate|NCGC00178119-01|J1.076.621D|[(2R,3R)-2-[2-[6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-2-yl]-2,3,4-trihydroxy-phenyl]-3,4,5-trihydroxy-phenyl]-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate|[(2R,3R)-2-[2-[6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate|((2R,3R)-2-(2-(6-((2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl)-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl) 3,4,5-trihydroxybenzoate|((2R,3R)-2-(2-(6-((2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-2-yl)-2,3,4-trihydroxy-phenyl)-3,4,5-trihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl) 3,4,5-trihydroxybenzoate|(2R,2 R)-2,2 -[(aS)-4,4 ,5,5 ,6,6 -Hexahydroxybiphenyl-2,2 -diyl]bis[(3R)-chroman-3,5,7-triol 3-(3,4,5-trihydroxybenzoate)]|(4,4',5,5',6,6'-Hexahydroxy[1,1'-biphenyl]-2,2'-diyl)bis[(2R,3R)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2,3-diyl] bis(3,4,5-trihydroxybenzoate)
| Molecular Formula | C44H34O22 |
|---|---|
| Molecular Weight | 914.1542 g/mol |
| LogP | 4.2 |
| Topological Polar Surface Area | 395.0 Ų |
| Hydrogen Bond Donors | 16 |
| Hydrogen Bond Acceptors | 22 |
| Rotatable Bonds | 9 |
| Exact Mass | 914.1542 |
| Monoisotopic Mass | 914.1542 |
| Heavy Atoms | 66 |
| Complexity | 1530.0 |
Chemical Identifiers
| CAS Number | 116403-62-4 |
|---|---|
| SMILES | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O |
| InChIKey | YUULFXAQUWEYNP-GXAWFILRSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Theasinensin A (CAS 116403-62-4), with molecular formula C44H34O22 and molecular weight 914.1542 g/mol. IUPAC: [(2R,3R)-2-[2-[6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.
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