GD147359

Name:

iresinin i

Formula:

C36H44O23N2

Smiles:

CC(O)(CC(=O)O)CC(=O)OCC1OC(Oc2cc3c(cc2O)N(CC=C2C=C(C(=O)O)NC(C(=O)O)C2)C(C(=O)O)C3)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O

Aglycone:

COC(=O)CC(C)(O)CC(=O)O.O=C(O)C1=CC(=CCN2c3cc(O)c(O)cc3CC2C(=O)O)CC(C(=O)O)N1

Sugarmoiety:

O=C(O)C1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0468630

AD01854

Formula: C7H12O5

Smiles:

COC(=O)CC(C)(O)CC(=O)O

HBA:	5	RingCount:	0
HBD:	2	FractionCSP3:	0.71
AlogP:	-0.22	Num_rotatable_bonds:	4
MolWt:	176.17	Num_heavy_atoms:	12
TPSA:	83.83	NumAromaticRings:	0

AD46344

Formula: C18H18O8N2

Smiles:

O=C(O)C1=CC(=CCN2c3cc(O)c(O)cc3CC2C(=O)O)CC(C(=O)O)N1

HBA:	10	RingCount:	3
HBD:	6	FractionCSP3:	0.28
AlogP:	0.25	Num_rotatable_bonds:	5
MolWt:	390.35	Num_heavy_atoms:	28
TPSA:	167.63	NumAromaticRings:	1