GD015718

Name:

THURBEROSIDE A

Formula:

C48H74O17

Smiles:

C=C(C)[C@@H]1[C@@H]2C[C@@]3(CC[C@]4(C)[C@H](CC[C@@H]5[C@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@H](O)[C@H](O[C@@H]8O[C@H](C)[C@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@H]6CC[C@]54C)[C@H]13)C(=O)O2

Aglycone:

C=C(C)C1C2CC3(CCC4(C)C(CCC5C6(C)CCC(O)C(C)(C)C6CCC54C)C13)C(=O)O2

Sugarmoiety:

CC1OC(OC2C(O)OC(C(=O)O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL2047213
• CNP0123452

AD11388

Formula: C30H46O3

Smiles:

C=C(C)C1C2CC3(CCC4(C)C(CCC5C6(C)CCC(O)C(C)(C)C6CCC54C)C13)C(=O)O2

HBA:	3	RingCount:	6
HBD:	1	FractionCSP3:	0.9
AlogP:	6.54	Num_rotatable_bonds:	1
MolWt:	454.7	Num_heavy_atoms:	33
TPSA:	46.53	NumAromaticRings:	0