GD148304

Name:

5-hydroxy-4-oxo-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2-(4-{[3,4,5-trihydroxy-6-({[4-oxo-4-({3,4,5-trihydroxy-6-[(5-hydroxy-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxycyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxycyclohexyl)-decahydro-1-benzopyran-1-ium-7-ylidene)oxy]oxan-2-yl}methoxy)butanoyl]oxy}methyl)oxan-2-yl]oxy}cyclohexyl)-octahydro-2H-1-benzopyran-8-yl

Formula:

C73H80O42

Smiles:

O=C(C=Cc1ccc(O)cc1)OCC1OC(OC2=C(c3cc(O)c(O)c(O)c3)[OH+]C3=CC(OC4OC(COC(=O)CCC(=O)OCC5OC(Oc6ccc(-c7oc8cc(OC9OC(CO)C(O)C(O)C9O)cc(O)c8c(=O)c7OC7OC(CO)C(O)C(O)C7O)cc6)C(O)C(O)C5O)C(O)C(O)C4O)=C[C](O)C3=C2)C(O)C(O)C1O

Aglycone:

COC(=O)C=Cc1ccc(O)cc1.COC(=O)CCC(=O)OC.O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12.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.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0046117

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

AD00022

Formula: C15H10O6

Smiles:

O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12

HBA:	6	RingCount:	3
HBD:	4	FractionCSP3:	0.0
AlogP:	2.28	Num_rotatable_bonds:	1
MolWt:	286.24	Num_heavy_atoms:	21
TPSA:	111.13	NumAromaticRings:	3

AD05232

Formula: C6H10O4

Smiles:

COC(=O)CCC(=O)OC

HBA:	4	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.11	Num_rotatable_bonds:	3
MolWt:	146.14	Num_heavy_atoms:	10
TPSA:	52.6	NumAromaticRings:	0

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