GD017400

Name:

Cinerubin A

Formula:

C42H53O16N

Smiles:

CC[C@]1(O)C[C@H](O[C@@H]2CC(N(C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)C(C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC

Aglycone:

CC1OC(O)CCC1=O.CCC1(O)CC(OC2CC(N(C)C)C(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

• CHEMBL1198287
• CHEMBL600307
• CNP0312797

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

AD00816

Formula: C30H35O11N

Smiles:

CCC1(O)CC(OC2CC(N(C)C)C(O)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC

HBA:	12	RingCount:	5
HBD:	5	FractionCSP3:	0.5
AlogP:	1.86	Num_rotatable_bonds:	5
MolWt:	585.61	Num_heavy_atoms:	42
TPSA:	183.29	NumAromaticRings:	2