GD146046

Name:

Montbretin B

Formula:

C53H64O32

Smiles:

CC1OC(OC2COC(Oc3c(O)cc(-c4oc5cc(O)cc(O)c5c(=O)c4OC4OC(C)C(O)C(O)C4OC4OC(COC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)cc3O)C(O)C2O)C(O)C(O)C1O

Aglycone:

COC(=O)C=Cc1ccc(O)cc1.O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12

Sugarmoiety:

CC1OC(O)C(OC2OC(O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O.CC1OC(OC2COC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0241174

AD00020

Formula: C10H10O3

Smiles:

COC(=O)C=Cc1ccc(O)cc1

HBA:	3	RingCount:	1
HBD:	1	FractionCSP3:	0.1
AlogP:	1.58	Num_rotatable_bonds:	2
MolWt:	178.19	Num_heavy_atoms:	13
TPSA:	46.53	NumAromaticRings:	1

AD01074

Formula: C15H10O8

Smiles:

O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12

HBA:	8	RingCount:	3
HBD:	6	FractionCSP3:	0.0
AlogP:	1.69	Num_rotatable_bonds:	1
MolWt:	318.24	Num_heavy_atoms:	23
TPSA:	151.59	NumAromaticRings:	3