Molecule ID: 70697892

IUPAC Name: [(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-5-hydroxy-3-[(2S,3R,4S)-3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Description: The molecule is a triterpenoid saponin that consists of protobassic acid as the aglycone moiety. Isolated from the barks of Madhuca indica, it exhibits radical scavenging activity. It has a role as a radical scavenger and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a protobassic acid.

SMILES: C[C@@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3OC[C@](C)(CO)[C@H]3O)[C@H](O[C@H]3[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CC[C@@H]7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O[C@@H]9OC[C@](O)(CO)[C@H]9O)[C@@](C)(CO)[C@@H]8[C@H](O)C[C@@]7(C)[C@]5(C)CC6)OC[C@H](O)[C@@H]4O)O[C@@H](C)[C@H](O)[C@H]3O)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C69H112O34/c1-27-37(78)41(82)44(85)54(94-27)97-45-34(77)21-91-56(49(45)101-59-51(86)63(5,22-71)25-92-59)98-47-42(83)38(79)28(2)95-57(47)99-46-39(80)33(76)20-90-55(46)103-61(88)68-14-12-62(3,4)16-30(68)29-10-11-36-64(6)17-32(75)53(65(7,23-72)50(64)31(74)18-67(36,9)66(29,8)13-15-68)102-58-48(43(84)40(81)35(19-70)96-58)100-60-52(87)69(89,24-73)26-93-60/h10,27-28,30-60,70-87,89H,11-26H2,1-9H3/t27-,28-,30-,31+,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,43-,44+,45-,46+,47+,48+,49+,50+,51-,52-,53-,54+,55-,56-,57-,58-,59-,60-,63-,64+,65-,66+,67+,68-,69+/m0/s1

Molecular Properties:
- Polar Surface Area: 531.0 Ų
- LogP: -4.1