GD015831

Name:

None

Formula:

C93H109O38N3

Smiles:

CC(C)OC(=O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1OC(=O)c1ccccc1)[C@@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)C(=O)OCCc1cn(CCCCCOC(=O)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](OC(=O)c3ccccc3)[C@H](O[C@H](Cc3ccccc3)C(=O)O)[C@H]2OC(=O)c2ccccc2)C(=O)OC(C)C)nn1

Aglycone:

CCCCCn1cc(CC)nn1.O=C(O)C(O)Cc1ccccc1.O=C(O)C(O)Cc1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1

Sugarmoiety:

CC(C)OC(=O)C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(C)C(O)C(O)C1O)C(=O)OO.CC(C)OC(=O)C(OC1OC(CO)C(O)C(O)C1O)C(OC1OC(C)C(O)C(O)C1O)C(=O)OO

Other Identifiers

• CHEMBL3335534

AD00001

Formula: C9H10O3

Smiles:

O=C(O)C(O)Cc1ccccc1

HBA:	3	RingCount:	1
HBD:	2	FractionCSP3:	0.22
AlogP:	0.67	Num_rotatable_bonds:	3
MolWt:	166.18	Num_heavy_atoms:	12
TPSA:	57.53	NumAromaticRings:	1

AD00002

Formula: C7H6O2

Smiles:

O=C(O)c1ccccc1

HBA:	2	RingCount:	1
HBD:	1	FractionCSP3:	0.0
AlogP:	1.38	Num_rotatable_bonds:	1
MolWt:	122.12	Num_heavy_atoms:	9
TPSA:	37.3	NumAromaticRings:	1

AD11458

Formula: C9H17N3

Smiles:

CCCCCn1cc(CC)nn1

HBA:	3	RingCount:	1
HBD:	0	FractionCSP3:	0.78
AlogP:	2.03	Num_rotatable_bonds:	5
MolWt:	167.26	Num_heavy_atoms:	12
TPSA:	30.71	NumAromaticRings:	1