GD131185

Name:

None

Formula:

C42H45O13N3

Smiles:

CC(CC=Cc1ccccc1)C(CNC(O)C1(O)C(Oc2ccc3c(c2)OC(C(=[NH2+])O)C(=C2C=CC(O)=C[CH-]2)C3=O)OC(C(=O)O)C(O)C1(O)C=O)CC1=CCN=C1

Aglycone:

CC(CC=Cc1ccccc1)C(CNCO)CC1=CCN=C1.[NH2+]=C(O)C1Oc2cc(O)ccc2C(=O)C1=C1C=CC(O)=C[CH-]1

Sugarmoiety:

O=CC1(O)C(O)C(C(=O)O)OC(O)C1(O)O

Other Identifiers

• CNP0453424

AD47937

Formula: C16H13O5N

Smiles:

[NH2+]=C(O)C1Oc2cc(O)ccc2C(=O)C1=C1C=CC(O)=C[CH-]1

HBA:	6	RingCount:	3
HBD:	5	FractionCSP3:	0.06
AlogP:	0.56	Num_rotatable_bonds:	1
MolWt:	299.28	Num_heavy_atoms:	22
TPSA:	112.58	NumAromaticRings:	1

AD53156

Formula: C19H26ON2

Smiles:

CC(CC=Cc1ccccc1)C(CNCO)CC1=CCN=C1

HBA:	3	RingCount:	2
HBD:	2	FractionCSP3:	0.42
AlogP:	3.28	Num_rotatable_bonds:	9
MolWt:	298.43	Num_heavy_atoms:	22
TPSA:	44.62	NumAromaticRings:	1