Molecule ID: 138911123

IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyphenyl]-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Description: The molecule is a glycosyloxyflavone that is myricetin in which the hydroxy groups at the 3 and 4' positions have been glycosylated by an alpha-L-rhamnopyranosyl-(1->2)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl group and a 4-O-(alpha-L-rhamnopyranosyl)-beta-D-xylopyranose group, respectively. It derives from a myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-). It is a conjugate acid of a montbretin A(1-).

SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5cc(O)c(O[C@@H]6OC[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)c(O)c5)oc5cc(O)cc(O)c5c4=O)O[C@@H](C)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C53H64O32/c1-15-31(61)37(67)42(72)50(76-15)80-28-14-75-49(41(71)35(28)65)82-45-24(58)9-19(10-25(45)59)44-46(36(66)30-23(57)11-20(54)12-26(30)79-44)83-52-47(39(69)33(63)17(3)78-52)85-53-48(84-51-43(73)38(68)32(62)16(2)77-51)40(70)34(64)27(81-53)13-74-29(60)7-5-18-4-6-21(55)22(56)8-18/h4-12,15-17,27-28,31-35,37-43,47-59,61-65,67-73H,13-14H2,1-3H3/b7-5+/t15-,16-,17-,27+,28+,31-,32-,33-,34+,35-,37+,38+,39+,40-,41+,42+,43+,47+,48+,49-,50-,51-,52-,53-/m0/s1

Molecular Properties:
- Polar Surface Area: 509.0 Ų
- LogP: -3.6