Molecule ID: 137388

IUPAC Name: 4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,7,9-tetrahydroxydibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1,3,6,8-tetrol

Description: The molecule is a phlorotanin that is 1,1'-bioxanthrene substituted by 3,5-dihydroxyphenoxy groups at position 6 and 6' and hydroxy groups at positions 2, 2', 4, 4', 7, 7', 9 and 9' respectively. It is isolated from an edible marine brown alga Ecklonia cava and exhibits antioxidant activity. It has a role as a metabolite, a radical scavenger and an anti-HIV-1 agent. It is a phlorotannin, an aromatic ether and an oxacycle. It derives from a phloroglucinol.

SMILES: Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(O)c(-c4c(O)cc(O)c5c4Oc4c(O)cc(O)c(Oc6cc(O)cc(O)c6)c4O5)c2O3)c1

SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][Branch2][#Branch1][=Branch2][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch2][Branch1][Ring1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][S][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring1][P][O][Ring2][Ring1][Branch1][=C][Ring2][Ring2][Ring1][O][Ring2][Ring2][#Branch1][=C][Ring2][Branch1][Branch1]

InChI: InChI=1S/C36H22O18/c37-11-1-12(38)4-15(3-11)49-29-21(45)9-23(47)31-35(29)53-27-19(43)7-17(41)25(33(27)51-31)26-18(42)8-20(44)28-34(26)52-32-24(48)10-22(46)30(36(32)54-28)50-16-5-13(39)2-14(40)6-16/h1-10,37-48H

Molecular Properties:
- Polar Surface Area: 298.0 Ų
- LogP: 4.6