GD135041

Name:

Cinerubin X

Formula:

C40H48O16

Smiles:

CCC1(O)CC(OC2CCC(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC

Aglycone:

CC1OC(O)CCC1=O.CCC1(O)CC(OC2CCC(O)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC

Sugarmoiety:

CC1OC(O)CC(O)C1O

Other Identifiers

• CNP0213693

AD00014

Formula: C6H10O3

Smiles:

CC1OC(O)CCC1=O

HBA:	3	RingCount:	1
HBD:	1	FractionCSP3:	0.83
AlogP:	0.07	Num_rotatable_bonds:	0
MolWt:	130.14	Num_heavy_atoms:	9
TPSA:	46.53	NumAromaticRings:	0

AD54618

Formula: C28H30O11

Smiles:

CCC1(O)CC(OC2CCC(O)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC

HBA:	11	RingCount:	5
HBD:	5	FractionCSP3:	0.46
AlogP:	2.32	Num_rotatable_bonds:	4
MolWt:	542.54	Num_heavy_atoms:	39
TPSA:	180.05	NumAromaticRings:	2