GD128001

Name:

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

Formula:

C49H60O27

Smiles:

COc1cc(C2=C(OC3OC(COC4OC(C)C(OC(=O)C=Cc5ccc(OC6OC(CO)C(O)C(O)C6O)cc5)C(O)C4O)C(O)C(O)C3O)C=C3[C](C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O)[OH+]2)ccc1O

Aglycone:

COc1cc(C2=C(O)C=C3C(O)=CC(O)=CC3[OH+]2)ccc1O.O=C(O)C=Cc1ccc(O)cc1

Sugarmoiety:

CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0056668

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

AD45539

Formula: C16H15O6

Smiles:

COc1cc(C2=C(O)C=C3C(O)=CC(O)=CC3[OH+]2)ccc1O

HBA:	6	RingCount:	3
HBD:	5	FractionCSP3:	0.12
AlogP:	2.36	Num_rotatable_bonds:	2
MolWt:	303.29	Num_heavy_atoms:	22
TPSA:	102.95	NumAromaticRings:	1