Molecule ID: 21634995

IUPAC Name: 3-[(1S,2S,6S)-2-[2-[(1S,4aR,6S,8aR)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid

Description: The molecule is a triterpene glycoside isolated from the fruit peels of Lansium domesticum and has been shown to exhibit inhibitory activity against leukotriene. It has a role as a leukotriene antagonist and a plant metabolite. It is a triterpenoid saponin, a N-acetyl-D-glucosaminide and a monocarboxylic acid.

SMILES: C=C(C)[C@@H]1CC=C(C)[C@H](CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)O)CC[C@]23C)[C@@]1(C)CCC(=O)O

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

InChI: InChI=1S/C38H61NO8/c1-21(2)25-12-10-22(3)26(37(25,8)19-17-31(42)43)13-14-27-23(4)11-15-29-36(6,7)30(16-18-38(27,29)9)47-35-32(39-24(5)41)34(45)33(44)28(20-40)46-35/h10,25-30,32-35,40,44-45H,1,4,11-20H2,2-3,5-9H3,(H,39,41)(H,42,43)/t25-,26-,27-,28+,29-,30-,32+,33+,34+,35-,37-,38+/m0/s1

Molecular Properties:
- Polar Surface Area: 146.0 Ų
- LogP: 5.7