GD017281

Name:

BUNKANKASAPONIN B

Formula:

C60H92O24

Smiles:

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

Aglycone:

CC(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C21CO.CC=C(C)C(=O)O.CC=C(C)C(=O)O

Sugarmoiety:

CC1OC(O)C(O)C(O)C1O.O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

Other Identifiers

• CHEMBL2058435
• CNP0109381

AD00342

Formula: C5H8O2

Smiles:

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

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.4
AlogP:	1.04	Num_rotatable_bonds:	1
MolWt:	100.12	Num_heavy_atoms:	7
TPSA:	37.3	NumAromaticRings:	0

AD12345

Formula: C32H52O7

Smiles:

CC(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C21CO

HBA:	7	RingCount:	5
HBD:	5	FractionCSP3:	0.91
AlogP:	3.6	Num_rotatable_bonds:	3
MolWt:	548.76	Num_heavy_atoms:	39
TPSA:	127.45	NumAromaticRings:	0