GD121658

Name:

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

Formula:

C76H84O42

Smiles:

COc1cc(C=CC(=O)OCC2OC(Oc3cc(C4=C(OC5OC(COC6OC(C)C(OC(=O)C=Cc7ccc(O)cc7)C(O)C6O)C(O)C(O)C5O)C=C5[C](C=C(O)C=C5OC5OC(COC(=O)CC(=O)O)C(O)C(O)C5O)[OH+]4)cc(OC4OC(COC(=O)C=Cc5ccc(O)c(O)c5)C(O)C(O)C4O)c3O)C(O)C(O)C2O)ccc1O

Aglycone:

COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)C=Cc1ccc(O)c(OC)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(OCC2OC(O)C(O)C(O)C2O)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

• CNP0034720

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

AD00132

Formula: C11H12O4

Smiles:

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

HBA:	4	RingCount:	1
HBD:	1	FractionCSP3:	0.18
AlogP:	1.59	Num_rotatable_bonds:	3
MolWt:	208.21	Num_heavy_atoms:	15
TPSA:	55.76	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