GD120470

Name:

Langkocycline A2

Formula:

C43H56O17

Smiles:

CC1OC(OC2CC(OC3CCC(OC45C(=O)CC(C)(O)CC4(O)C=CC4=C5C(=O)c5cccc(O)c5C4=O)OC3C)OC(C)C2O)CCC1OC1CC(O)C(O)C(C)O1

Aglycone:

CC1OC(O)CCC1O.CC1OC(OC23C(=O)CC(C)(O)CC2(O)C=CC2=C3C(=O)c3cccc(O)c3C2=O)CCC1O

Sugarmoiety:

CC1OC(O)CC(O)C1O.CC1OC(O)CC(O)C1O

Other Identifiers

• CNP0147076

AD00171

Formula: C6H12O3

Smiles:

CC1OC(O)CCC1O

HBA:	3	RingCount:	1
HBD:	2	FractionCSP3:	1.0
AlogP:	-0.14	Num_rotatable_bonds:	0
MolWt:	132.16	Num_heavy_atoms:	9
TPSA:	49.69	NumAromaticRings:	0

AD48403

Formula: C25H26O9

Smiles:

CC1OC(OC23C(=O)CC(C)(O)CC2(O)C=CC2=C3C(=O)c3cccc(O)c3C2=O)CCC1O

HBA:	9	RingCount:	5
HBD:	4	FractionCSP3:	0.48
AlogP:	1.12	Num_rotatable_bonds:	2
MolWt:	470.47	Num_heavy_atoms:	34
TPSA:	150.59	NumAromaticRings:	1