GD148463

Name:

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

Formula:

C57H62O33

Smiles:

O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(OC2=C[C](O)C3=CC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC(=O)C=Cc4ccc(O)c(O)c4)=C(c4ccc(O)c(OC5OC(C(=O)O)C(O)C(O)C5O)c4)[OH+]C3=C2)C(O)C(O)C1O

Aglycone:

COC(=O)C=Cc1ccc(O)c(O)c1.O=C(O)C=Cc1ccc(O)c(O)c1.OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1

Sugarmoiety:

O=C(O)C1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0027418

AD00127

Formula: C9H8O4

Smiles:

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

HBA:	4	RingCount:	1
HBD:	3	FractionCSP3:	0.0
AlogP:	1.2	Num_rotatable_bonds:	2
MolWt:	180.16	Num_heavy_atoms:	13
TPSA:	77.76	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

AD45227

Formula: C15H13O6

Smiles:

OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1

HBA:	6	RingCount:	3
HBD:	6	FractionCSP3:	0.07
AlogP:	2.06	Num_rotatable_bonds:	1
MolWt:	289.26	Num_heavy_atoms:	21
TPSA:	113.95	NumAromaticRings:	1