GD121237

Name:

5-hydroxy-2-[4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-({[3-(4-hydroxycyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy})cyclohexyl]-3,7-bis({[3,4,5-trihydroxy-6-({[3-(4-hydroxycyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy})-decahydro-1-benzopyran-1-ium-8-yl

Formula:

C75H76O35

Smiles:

O=C(C=Cc1ccc(O)cc1)OCC1OC(OC2=C[C](O)C3=CC(OC4OC(COC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)=C(c4cc(OC5OC(COC(=O)C=Cc6ccc(O)cc6)C(O)C(O)C5O)c(O)c(OC5OC(COC(=O)C=Cc6ccc(O)cc6)C(O)C(O)C5O)c4)[OH+]C3=C2)C(O)C(O)C1O

Aglycone:

COC(=O)C=Cc1ccc(O)cc1.COC(=O)C=Cc1ccc(O)cc1.COC(=O)C=Cc1ccc(O)cc1.COC(=O)C=Cc1ccc(O)cc1.OC1=CC(O)C2=CC(O)=C(c3cc(O)c(O)c(O)c3)[OH+]C2=C1

Sugarmoiety:

OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0060556

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

AD44981

Formula: C15H13O7

Smiles:

OC1=CC(O)C2=CC(O)=C(c3cc(O)c(O)c(O)c3)[OH+]C2=C1

HBA:	7	RingCount:	3
HBD:	7	FractionCSP3:	0.07
AlogP:	1.76	Num_rotatable_bonds:	1
MolWt:	305.26	Num_heavy_atoms:	22
TPSA:	134.18	NumAromaticRings:	1