GD127816

Name:

cyanidin 3-o-[2-o-(6-o-e-caffeoyl-beta-d-glucopyanosyl)]-{6-o-[4-o-(6-o-e-3,5-dihydroxycinnamoyl-beta-d-glucopyranosyl)-e-caffeoyl]-beta-d-glucopyranosyl}-5-o-beta-d-glucopyranoside

Formula:

C66H71O35

Smiles:

O=C(C=Cc1cc(O)cc(O)c1)OCC1OC(Oc2ccc(C=CC(=O)OCC3OC(OC4=Cc5c(cc(O)cc5OC5OC(C[OH2+])C(O)C(O)C5O)OC4c4ccc(O)c(O)c4)C(OC4OC(COC(=O)C=Cc5ccc(O)c(O)c5)C(O)C(O)C4O)C(O)C3O)cc2O)C(O)C(O)C1O

Aglycone:

COC(=O)C=Cc1cc(O)cc(O)c1.COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)C=Cc1ccc(O)c(O)c1.OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1

Sugarmoiety:

OC1OC(C[OH2+])C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0450181

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

AD15734

Formula: C10H10O4

Smiles:

COC(=O)C=Cc1cc(O)cc(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

AD44975

Formula: C15H12O6

Smiles:

OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1

HBA:	6	RingCount:	3
HBD:	5	FractionCSP3:	0.07
AlogP:	2.54	Num_rotatable_bonds:	1
MolWt:	288.25	Num_heavy_atoms:	21
TPSA:	110.38	NumAromaticRings:	2