GD015966

Name:

ANGUDRACANOSIDE A

Formula:

C38H58O15S

Smiles:

C[C@@H]1CC[C@]2(OC1)OC1C[C@@H]3[C@@H]4C(=O)C=C5C[C@H](O)C[C@H](O[C@@H]6OC[C@H](S(=O)(=O)O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@@]5(C)[C@H]4CC[C@@]3(C)[C@H]1[C@H]2C

Aglycone:

CC1CCC2(OC1)OC1CC3C4C(=O)C=C5CC(O)CC(O)C5(C)C4CCC3(C)C1C2C

Sugarmoiety:

CC1OC(OC2C(O)OCC(S(=O)(=O)O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL1224731

AD11547

Formula: C27H40O5

Smiles:

CC1CCC2(OC1)OC1CC3C4C(=O)C=C5CC(O)CC(O)C5(C)C4CCC3(C)C1C2C

HBA:	5	RingCount:	6
HBD:	2	FractionCSP3:	0.89
AlogP:	3.86	Num_rotatable_bonds:	0
MolWt:	444.61	Num_heavy_atoms:	32
TPSA:	75.99	NumAromaticRings:	0