theasinensin A

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 15
Total Number of Articles : 7
PubChem 442543
Molecular Formula

C44H34O22

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

InChI

InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2/t31-,32-,41-,42-/m1/s1

synonyms
  • Theasinensin A
  • Theasinensin D
  • 89064-31-3
Click to show/hide the synonyms
Properties
Property Value
MW 914.7 g/mol
HBD 16
HBA 22
Rotatable Bond Count 9
Exact Mass 914.15417271 g/mol
Monoisotopic Mass 914.15417271 g/mol
Heavy Atom Count 66
Isotope Atom Count 0
Atom Stereo Count 4
Covalent Unit Count 1
Complexity 1530
xlogp 4.2
Topological Polar Surface Area 395