GD020028

Name:

GRANDIBRACTEOSIDE A

Formula:

C73H112O32N2

Smiles:

CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)O[C@H]1O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@@H]4CC(C)(C)[C@H](OC(=O)c5ccccc5N)C[C@@]4(C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)C[C@]23C)C1(C)C

Aglycone:

CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C(=O)O)CC1OC(=O)c1ccccc1N

Sugarmoiety:

CC(=O)NC1C(O)OC(COC2OC(C)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O.CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O

Other Identifiers

• CHEMBL524512

AD05297

Formula: C37H53O6N

Smiles:

CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C(=O)O)CC1OC(=O)c1ccccc1N

HBA:	7	RingCount:	6
HBD:	5	FractionCSP3:	0.73
AlogP:	6.62	Num_rotatable_bonds:	3
MolWt:	607.83	Num_heavy_atoms:	44
TPSA:	130.08	NumAromaticRings:	1