GD020746

Name:

MIRABILIN

Formula:

C58H94O28

Smiles:

CC1(C)[C@H](O[C@@H]2OC[C@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O[C@@H]3OC[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=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@@]5(CO)[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@H]12

Aglycone:

CC1(C(=O)O)CCC2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

Sugarmoiety:

OCC1OC(OCC2OC(OC3COC(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL499264
• CNP0220228

AD04531

Formula: C30H48O5

Smiles:

CC1(C(=O)O)CCC2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

HBA:	5	RingCount:	5
HBD:	4	FractionCSP3:	0.9
AlogP:	5.18	Num_rotatable_bonds:	2
MolWt:	488.71	Num_heavy_atoms:	35
TPSA:	97.99	NumAromaticRings:	0