GD000100

Name:

ECHINACOSIDE

Formula:

C35H46O20

Smiles:

C[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O

Aglycone:

O=C(O)C=Cc1ccc(O)c(O)c1.OCCc1ccc(O)c(O)c1

Sugarmoiety:

CC1OC(OC2C(O)C(O)OC(COC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL393090
• CHEMBL510539
• CNP0142639

AD00127

Formula: C9H8O4

Smiles:

O=C(O)C=Cc1ccc(O)c(O)c1

HBA:	4	RingCount:	1
HBD:	3	FractionCSP3:	0.0
AlogP:	1.2	Num_rotatable_bonds:	2
MolWt:	180.16	Num_heavy_atoms:	13
TPSA:	77.76	NumAromaticRings:	1

AD00128

Formula: C8H10O3

Smiles:

OCCc1ccc(O)c(O)c1

HBA:	3	RingCount:	1
HBD:	3	FractionCSP3:	0.25
AlogP:	0.63	Num_rotatable_bonds:	2
MolWt:	154.16	Num_heavy_atoms:	11
TPSA:	60.69	NumAromaticRings:	1