GD120155

Name:

4,5-dihydroxy-6-({[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Formula:

C55H90O23

Smiles:

CC1OC(OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(COC6CC(CO)C(O)C(O)C6O)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)CCC34C)C2(C)CO)C(O)C(O)C1O

Aglycone:

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1.COC1CC(CO)C(O)C(O)C1O

Sugarmoiety:

CC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0248802

AD00478

Formula: C30H48O5

Smiles:

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1

HBA:	5	RingCount:	5
HBD:	4	FractionCSP3:	0.9
AlogP:	5.18	Num_rotatable_bonds:	2
MolWt:	488.71	Num_heavy_atoms:	35
TPSA:	97.99	NumAromaticRings:	0

AD47730

Formula: C8H16O5

Smiles:

COC1CC(CO)C(O)C(O)C1O

HBA:	5	RingCount:	1
HBD:	4	FractionCSP3:	1.0
AlogP:	-1.9	Num_rotatable_bonds:	2
MolWt:	192.21	Num_heavy_atoms:	13
TPSA:	90.15	NumAromaticRings:	0