GD136100

Name:

Proceraoside A

Formula:

C96H154O44

Smiles:

C=CC(C)(O)CCC=C(C)C(=O)OC1C(C)OC(OC(C)(C=C)CCCC(C)C(=O)OC2CC3(C(=O)OC4OC(CO)C(O)C(O)C4OC4OC(C)C(OC5OC(CO)C(O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)CC4(C)C(=CCC5C6(C)CCC(OC7OC(COC8OC(C)C(O)C(O)C8OC8OCC(O)C(O)C8O)C(O)C(O)C7O)C(C)(C)C6CCC54C)C3CC2(C)C)C(O)C1O

Aglycone:

C=CC(C)(O)CCC=C(C)C(=O)O.C=CC(C)(O)CCCC(C)C(=O)OC1CC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2CC1(C)C

Sugarmoiety:

CC1OC(O)C(O)C(O)C1O.CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C1O.CC1OC(OCC2OC(O)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C(O)C1O

Other Identifiers

• CNP0081347

AD01642

Formula: C10H16O3

Smiles:

C=CC(C)(O)CCC=C(C)C(=O)O

HBA:	3	RingCount:	0
HBD:	2	FractionCSP3:	0.5
AlogP:	1.73	Num_rotatable_bonds:	5
MolWt:	184.23	Num_heavy_atoms:	13
TPSA:	57.53	NumAromaticRings:	0

AD20086

Formula: C40H64O7

Smiles:

C=CC(C)(O)CCCC(C)C(=O)OC1CC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2CC1(C)C

HBA:	7	RingCount:	5
HBD:	4	FractionCSP3:	0.85
AlogP:	7.47	Num_rotatable_bonds:	8
MolWt:	656.94	Num_heavy_atoms:	47
TPSA:	124.29	NumAromaticRings:	0