Molecule ID: 70697897

IUPAC Name: [(1R,4S,6S,7R,10S,12R,15R,16S,34R,36S,37R,46R)-1,2,2,3,3,7,10,21,22,23,26,27,28,42,43-pentadecahydroxy-13,18,31,39-tetraoxo-5,9,14,17,32,35,38,47-octaoxadecacyclo[42.2.1.04,12.06,10.012,46.015,34.016,37.019,24.025,30.040,45]heptatetraconta-19,21,23,25,27,29,40,42,44-nonaen-36-yl] 3,4,5-trihydroxybenzoate

Description: The molecule is a ellagitannin isolated from the stem bark of Macaranga barteri and has been shown to exhibit anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is an ellagitannin and a gallate ester.

SMILES: O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]3[C@H]1OC(=O)c1cc(O)c(O)c4c1[C@@H]1[C@@]5(C[C@]6(O)OC[C@@H](O)[C@@H]6O[C@@H]5C(O)(O)C(O)(O)[C@]1(O)O4)C(=O)O[C@@H]32)c1cc(O)c(O)c(O)c1

SELFIES: [O][=C][Branch2][#Branch2][=Branch1][O][C@@H1][O][C@@H1][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][Branch1][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=Branch1][C][=O][O][C@@H1][C@H1][Ring2][Ring1][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][C@@H1][C@@][Branch2][Ring2][N][C][C@][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][C@@H1][Ring1][O][C][Branch1][C][O][Branch1][C][O][C][Branch1][C][O][Branch1][C][O][C@][Ring2][Ring1][Ring1][Branch1][C][O][O][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring2][=Branch1][Ring2][Branch1][S][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]

InChI: InChI=1S/C46H38O32/c47-13-1-9(2-14(48)23(13)53)35(59)77-39-32-31-29(19(72-39)7-70-36(60)10-3-15(49)24(54)27(57)20(10)21-11(37(61)73-31)4-16(50)25(55)28(21)58)75-41(63)42-8-43(64)34(18(52)6-71-43)76-40(42)44(65,66)46(68,69)45(67)33(42)22-12(38(62)74-32)5-17(51)26(56)30(22)78-45/h1-5,18-19,29,31-34,39-40,47-58,64-69H,6-8H2/t18-,19-,29-,31+,32-,33-,34+,39+,40+,42-,43+,45-/m1/s1

Molecular Properties:
- Polar Surface Area: 533.0 Ų
- LogP: -3.8