Molecule ID: 10746736

IUPAC Name: [(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (2R,4Z)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylhepta-4,6-dienoate

Description: The molecule is a triterpenoid saponin that is (23Z)-24-methyllanosta-8,23,25-trien-21-oic acid substituted by an acetyloxy group at position 3 and a beta-D-xylopyranosyl residue at position 21 via a glycosidic linkage. It has been isolated from the fruit bodied of Ganoderma tsugae and exhibits cytotoxic activity against several different cancer cell lines. It has a role as an antineoplastic agent and a fungal metabolite. It is a triterpenoid saponin, an acetate ester and a monosaccharide derivative. It derives from a hydride of a lanostane.

SMILES: C=C(C)/C(C)=C\C[C@@H](C(=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]1CC3

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

InChI: InChI=1S/C38H58O8/c1-21(2)22(3)10-11-24(33(43)46-34-32(42)31(41)28(40)20-44-34)25-14-18-38(9)27-12-13-29-35(5,6)30(45-23(4)39)16-17-36(29,7)26(27)15-19-37(25,38)8/h10,24-25,28-32,34,40-42H,1,11-20H2,2-9H3/b22-10-/t24-,25-,28-,29+,30-,31+,32-,34+,36-,37-,38+/m1/s1

Molecular Properties:
- Polar Surface Area: 123.0 Ų
- LogP: 7.0