GD025545

Name:

ALBIZOSIDE A

Formula:

C118H186O56

Smiles:

C=C[C@](C)(CCC=C(CO)C(=O)O[C@@H]1[C@H](O[C@@](C)(C=C)CCC=C(C)C(=O)O[C@@H]2[C@H](C)O[C@H](O[C@@](C)(C=C)CCC=C(CO)C(=O)O[C@@H]3C[C@@]4(C(=O)O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](C)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H]6O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H](O)C[C@@]5(C)C(=CC[C@@H]6[C@]7(C)CC[C@H](O[C@@H]8O[C@H](CO[C@@H]9O[C@H](C)[C@H](O)[C@H](O)[C@H]9O[C@@H]9OC[C@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@H]7CC[C@]65C)[C@H]4CC3(C)C)[C@H](O)[C@H]2O)O[C@H](C)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O

Aglycone:

C=CC(C)(O)CCC=C(C)C(=O)O.C=CC(C)(O)CCC=C(CO)C(=O)O.C=CC(C)(O)CCC=C(CO)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(O)C(O)C(O)C1O.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

• CHEMBL564590
• CNP0085202

AD00308

Formula: C10H16O4

Smiles:

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

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.5
AlogP:	0.71	Num_rotatable_bonds:	6
MolWt:	200.23	Num_heavy_atoms:	14
TPSA:	77.76	NumAromaticRings:	0

AD00320

Formula: C40H62O8

Smiles:

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

HBA:	8	RingCount:	5
HBD:	5	FractionCSP3:	0.8
AlogP:	6.36	Num_rotatable_bonds:	8
MolWt:	670.93	Num_heavy_atoms:	48
TPSA:	144.52	NumAromaticRings:	0

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