GD037883

Name:

Montbretin A

Formula:

C53H64O33

Smiles:

C[C@H]1O[C@H](O[C@@H]2CO[C@@H](Oc3c(O)cc(-c4oc5cc(O)cc(O)c5c(=O)c4O[C@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](COC(=O)C=Cc5ccc(O)c(O)c5)[C@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)cc3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O

Aglycone:

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

• CNP0237759
• 3L9

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

AD03431

Formula: C10H10O4

Smiles:

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

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	0.1
AlogP:	1.28	Num_rotatable_bonds:	2
MolWt:	194.19	Num_heavy_atoms:	14
TPSA:	66.76	NumAromaticRings:	1