GD017562

Name:

BUDDLEJASAPONIN IVA

Formula:

C49H82O19

Smiles:

CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@@]3(OC)[C@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@]3(C)CO)[C@H]12

Aglycone:

COC1C=C2C3CC(C)(C)CCC3(OC)C(O)CC2(C)C2(C)CCC3C(C)(CO)C(O)CCC3(C)C12

Sugarmoiety:

CC1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O

Other Identifiers

• CHEMBL1779150

AD12517

Formula: C31H52O5

Smiles:

COC1C=C2C3CC(C)(C)CCC3(OC)C(O)CC2(C)C2(C)CCC3C(C)(CO)C(O)CCC3(C)C12

HBA:	5	RingCount:	5
HBD:	3	FractionCSP3:	0.94
AlogP:	5.12	Num_rotatable_bonds:	3
MolWt:	504.75	Num_heavy_atoms:	36
TPSA:	79.15	NumAromaticRings:	0