GD130172

Name:

None

Formula:

C46H50O17N3

Smiles:

Cc1cc(C)cc(C2=C3N=CC=C3CN2OC2C(Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)OC(C(O)OC(=O)C([NH2+]CCC=O)C(=O)O)C(O)(CO)C2(O)C(O)CCCO)c1

Aglycone:

Cc1cc(C)cc(C2=C3N=CC=C3CN2O)c1.O=CCC[NH2+]C(C(=O)O)C(=O)OCO.O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12.OCCCCO

Sugarmoiety:

OCC1(O)C(O)OC(O)C(O)C1(O)O

Other Identifiers

• CNP0452473

AD04556

Formula: C15H10O4

Smiles:

O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12

HBA:	4	RingCount:	3
HBD:	2	FractionCSP3:	0.0
AlogP:	2.87	Num_rotatable_bonds:	1
MolWt:	254.24	Num_heavy_atoms:	19
TPSA:	70.67	NumAromaticRings:	3

AD09062

Formula: C4H10O2

Smiles:

OCCCCO

HBA:	2	RingCount:	0
HBD:	2	FractionCSP3:	1.0
AlogP:	-0.25	Num_rotatable_bonds:	3
MolWt:	90.12	Num_heavy_atoms:	6
TPSA:	40.46	NumAromaticRings:	0

AD45183

Formula: C14H14ON2

Smiles:

Cc1cc(C)cc(C2=C3N=CC=C3CN2O)c1

HBA:	3	RingCount:	3
HBD:	1	FractionCSP3:	0.21
AlogP:	2.69	Num_rotatable_bonds:	1
MolWt:	226.28	Num_heavy_atoms:	17
TPSA:	35.83	NumAromaticRings:	1

AD45184

Formula: C7H12O6N

Smiles:

O=CCC[NH2+]C(C(=O)O)C(=O)OCO

HBA:	7	RingCount:	0
HBD:	4	FractionCSP3:	0.57
AlogP:	-2.91	Num_rotatable_bonds:	7
MolWt:	206.17	Num_heavy_atoms:	14
TPSA:	117.51	NumAromaticRings:	0