GD117993

Name:

celosianin ii

Formula:

C40H44O22N2

Smiles:

COc1cc(C=CC(=O)OC2C(OC3C(Oc4cc5c(cc4O)N(CC=C4C=C(C(=O)O)NC(C(=O)O)C4)C(C(=O)O)C5)OC(CO)C(O)C3O)OC(C(=O)O)C(O)C2O)ccc1O

Aglycone:

COc1cc(C=CC(=O)O)ccc1O.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(CO)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0440718

AD00175

Formula: C10H10O4

Smiles:

COc1cc(C=CC(=O)O)ccc1O

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	0.1
AlogP:	1.5	Num_rotatable_bonds:	3
MolWt:	194.19	Num_heavy_atoms:	14
TPSA:	66.76	NumAromaticRings:	1

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