GD148552

Name:

1-[3-({6-[(5-{5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-3-[(3-hydroxy-4-{[3-(4-hydroxycyclohexyl)prop-2-enoyl]oxy}-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-decahydro-1-benzopyran-1-ium-2-yl}-3-{[6-({[3-(3,4-dihydroxycyclohexyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-hydroxycyclohexylidene)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-oxoprop-1-en-1-yl]-3,4-dihydroxycyclohexyl

Formula:

C75H82O42

Smiles:

CC1OC(OC2=C(c3cc(OC4OC(COC(=O)C=Cc5ccc(O)c(O)c5)C(O)C(O)C4O)c(O)c(OC4OC(COC(=O)C=Cc5ccc(O)c(O)c5)C(O)C(O)C4O)c3)[OH+][C]3C=C(O)C=C(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)C3=C2)C(O)C(OC(=O)C=Cc2ccc(O)cc2)C1OC1OC(CO)C(O)C(O)C1O

Aglycone:

COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)CC(=O)O.O=C(O)C=Cc1ccc(O)cc1.OC1=CC2[OH+]C(c3cc(O)c(O)c(O)c3)=C(O)C=C2C(O)=C1

Sugarmoiety:

CC1OC(O)C(O)C(O)C1OC1OC(CO)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

• CNP0349335

AD00021

Formula: C9H8O3

Smiles:

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

HBA:	3	RingCount:	1
HBD:	2	FractionCSP3:	0.0
AlogP:	1.49	Num_rotatable_bonds:	2
MolWt:	164.16	Num_heavy_atoms:	12
TPSA:	57.53	NumAromaticRings:	1

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

AD04733

Formula: C4H6O4

Smiles:

COC(=O)CC(=O)O

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	0.5
AlogP:	-0.37	Num_rotatable_bonds:	2
MolWt:	118.09	Num_heavy_atoms:	8
TPSA:	63.6	NumAromaticRings:	0

AD44919

Formula: C15H13O7

Smiles:

OC1=CC2[OH+]C(c3cc(O)c(O)c(O)c3)=C(O)C=C2C(O)=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