GD137910

Name:

calendulaglycoside c 6'-o-n-butyl ester

Formula:

C52H84O18

Smiles:

CCCCOC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C)C2(C)C)CC(OC2OC(CO)C(O)C(O)C2O)C1O

Aglycone:

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.CCCCOC=O

Sugarmoiety:

OCC1OC(O)C(O)C(O)C1O.OCC1OC(OC2CC(O)OC(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0459748

AD00086

Formula: C30H48O3

Smiles:

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

HBA:	3	RingCount:	5
HBD:	2	FractionCSP3:	0.9
AlogP:	7.23	Num_rotatable_bonds:	1
MolWt:	456.71	Num_heavy_atoms:	33
TPSA:	57.53	NumAromaticRings:	0

AD01542

Formula: C5H10O2

Smiles:

CCCCOC=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.8
AlogP:	0.96	Num_rotatable_bonds:	4
MolWt:	102.13	Num_heavy_atoms:	7
TPSA:	26.3	NumAromaticRings:	0