GD031147

Name:

Proceraoside B

Formula:

C95H152O44

Smiles:

C=C[C@@](C)(O)CCC=C(C)C(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@](C)(C=C)CCCC(C)C(=O)O[C@@H]2C[C@@]3(C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)C[C@@]4(C)C(=CC[C@@H]5[C@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@H]6CC[C@]54C)[C@H]3CC2(C)C)[C@H](O)[C@H]1O

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.OC1COC(OC2C(OCC3OC(O)C(O)C(O)C3O)OCC(O)C2O)C(O)C1O

Other Identifiers

• CHEMBL4448517
• CNP0262317

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