GD140181

Name:

Rosellin B

Formula:

C32H39O18N3

Smiles:

CC(=O)OCC1OC(Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(C(=O)C=c3nc(O)c4n(c3=O)C(OC(C)=O)CCC=4)c2N)C(O)C(O)C1O

Aglycone:

CC(=O)OC1CCC=c2c(O)nc(=CC(=O)c3cc(O)cc(O)c3N)c(=O)n21.COC(C)=O

Sugarmoiety:

OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0072776

AD00017

Formula: C3H6O2

Smiles:

COC(C)=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.18	Num_rotatable_bonds:	0
MolWt:	74.08	Num_heavy_atoms:	5
TPSA:	26.3	NumAromaticRings:	0

AD56523

Formula: C18H17O7N3

Smiles:

CC(=O)OC1CCC=c2c(O)nc(=CC(=O)c3cc(O)cc(O)c3N)c(=O)n21

HBA:	10	RingCount:	3
HBD:	5	FractionCSP3:	0.22
AlogP:	-0.76	Num_rotatable_bonds:	3
MolWt:	387.35	Num_heavy_atoms:	28
TPSA:	164.97	NumAromaticRings:	2