Molecule ID: 16109781

IUPAC Name: (2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-4-hydroxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-2-hydroxy-20-(hydroxymethyl)-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Description: The molecule is a triterpenoid saponin that is (3beta,16alphaalpha)-13,28-epoxyoleanane-3,16,30-triol with a beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->4)]-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from Ardisia japonica and exhibits anticancer properties. It has a role as an antineoplastic agent and a plant metabolite. It is a bridged compound, a cyclic ether, a hexacyclic triterpenoid, a secondary alcohol, a trisaccharide derivative and a triterpenoid saponin. It derives from a (3beta,16alpha)-13,28-epoxyoleanane-3,16,30-triol. It derives from a hydride of an oleanane.

SMILES: CC1(C)[C@@H](O[C@@H]2OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3CC[C@]45OC[C@@]6(CC[C@](C)(CO)C[C@H]64)[C@H](O)C[C@@]5(C)[C@]3(C)CC[C@@H]12

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

InChI: InChI=1S/C47H78O18/c1-41(2)25-7-11-44(5)26(8-12-47-27-15-42(3,20-50)13-14-46(27,21-60-47)28(51)16-45(44,47)6)43(25,4)10-9-29(41)64-40-37(65-39-36(58)34(56)31(53)23(18-49)62-39)32(54)24(19-59-40)63-38-35(57)33(55)30(52)22(17-48)61-38/h22-40,48-58H,7-21H2,1-6H3/t22-,23-,24+,25+,26-,27-,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,42+,43+,44-,45+,46-,47+/m1/s1

Molecular Properties:
- Polar Surface Area: 287.0 Ų
- LogP: 0.6