Molecule ID: 11592643

IUPAC Name: (3S,5R,6S,7S,8R,14R,16S)-5-(hydroxymethyl)-16-(4-methoxyphenyl)-19-methyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,9,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),11,13(18)-triene-6,7,14-triol

Description: The molecule is an organic heterotetracyclic compound that is (2R,3S,4S,4aR,8R,10S,13aS)-3,4,8-trihydroxy-2-(hydroxymethyl)-10-(4-methoxyphenyl)-12-methyl-3,4,4a,9,10,13a-hexahydro-2H,6H,8H-pyrano[3',2':2,3][1,4]dioxepino[6,5-g]chromen-7-ol substituted at position 7 by a beta-D-glucosyl group. A natural product found in Abacopteris penangiana. It has a role as a metabolite. It is an organic heterotetracyclic compound, a polycyclic ether, a glycoside and a monosaccharide derivative. It derives from a (2S)-flavan-4-ol and a beta-D-glucose.

SMILES: COc1ccc([C@@H]2C[C@@H](O)c3c(c(C)c4c(c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CO[C@H]3[C@H](O4)O[C@H](CO)[C@@H](O)[C@@H]3O)O2)cc1

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

InChI: InChI=1S/C30H38O15/c1-11-25-14(10-40-28-23(37)21(35)18(9-32)43-30(28)44-25)27(45-29-24(38)22(36)20(34)17(8-31)42-29)19-15(33)7-16(41-26(11)19)12-3-5-13(39-2)6-4-12/h3-6,15-18,20-24,28-38H,7-10H2,1-2H3/t15-,16+,17-,18-,20-,21-,22+,23+,24-,28-,29+,30+/m1/s1

Molecular Properties:
- Polar Surface Area: 226.0 Ų
- LogP: -1.2