Molecule ID: 70697829

IUPAC Name: (1R,2S,4S,6R,7S,8R,9S,12S,13R,18S,19S)-19-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one

Description: The molecule is a steroid saponin that is (5alpha,6alpha,22R,25S)-6,22,26-trihydroxyfurostan-3-one in which the hydroxy group at position 6 has been converted into the beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnoside derivative, while that at position 26 has been converted to its beta-D-glucoside. Torvoside H is a natural product found in the fruit of Solanum torvum which shows antiviral activity against herpes simplex virus type 1. It has a role as a metabolite and an antiviral agent. It is a steroid saponin, a disaccharide derivative, a cyclic hemiketal, a pentacyclic triterpenoid and a 3-oxo-5alpha-steroid.

SMILES: C[C@@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O)[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C45H74O18/c1-18(17-57-40-36(53)35(52)33(50)29(16-46)61-40)7-12-45(56)19(2)30-28(63-45)15-25-23-14-27(26-13-22(47)8-10-43(26,5)24(23)9-11-44(25,30)6)60-42-38(55)39(32(49)21(4)59-42)62-41-37(54)34(51)31(48)20(3)58-41/h18-21,23-42,46,48-56H,7-17H2,1-6H3/t18-,19-,20-,21+,23+,24-,25-,26+,27-,28-,29+,30-,31-,32+,33+,34+,35-,36+,37+,38+,39-,40+,41-,42-,43+,44-,45+/m0/s1

Molecular Properties:
- Polar Surface Area: 284.0 Ų
- LogP: 0.0