GD156639

Name:

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

Formula:

C52H56O27

Smiles:

COc1cc(C2=C(OC3OC(COC(=O)C=Cc4ccc(O)c(O)c4)C(O)C(O)C3OC3OC(COC(=O)C=Cc4ccc(O)c(O)c4)C(O)C(O)C3O)C=C3[C](C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O)[OH+]2)ccc1O

Aglycone:

COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)C=Cc1ccc(O)c(O)c1.COc1cc(C2=C(O)C=C3C(O)=CC(O)=CC3[OH+]2)ccc1O

Sugarmoiety:

OC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0396996

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

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