GD001029

Name:

{4-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-6,18-dien-16-yl]oxy}oxan-2-yl}methyl acetate

Formula:

C59H94O27

Smiles:

CC(=O)OC[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C)C(=CC[C@@H]4[C@@H]5C[C@@H]6OC(CC[C@H](C)CO[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)=C(C)[C@H]6[C@@]5(C)CC[C@H]43)C2)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O

Aglycone:

CC1=C(CCC(C)CO)OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C12.COC(C)=O

Sugarmoiety:

CC1OC(OC2C(O)OC(O)C(O)C2OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL526870
• CNP0304725

AD00017

Formula: C3H6O2

Smiles:

COC(C)=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.18	Num_rotatable_bonds:	0
MolWt:	74.08	Num_heavy_atoms:	5
TPSA:	26.3	NumAromaticRings:	0

AD01070

Formula: C27H42O3

Smiles:

CC1=C(CCC(C)CO)OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C12

HBA:	3	RingCount:	5
HBD:	2	FractionCSP3:	0.85
AlogP:	5.62	Num_rotatable_bonds:	4
MolWt:	414.63	Num_heavy_atoms:	30
TPSA:	49.69	NumAromaticRings:	0