GD138951

Name:

methyl 3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]oxane-2-carboxylate

Formula:

C63H92O26

Smiles:

COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OCC(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC(=O)C=Cc5ccc(OC6OC(CO)C(O)C(O)C6O)cc5)C(O)CC34C)C2(C)C)C(O)C(O)C1O

Aglycone:

CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.O=C(O)C=Cc1ccc(O)cc1

Sugarmoiety:

COC(=O)C1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)COC(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0136581

AD00021

Formula: C9H8O3

Smiles:

O=C(O)C=Cc1ccc(O)cc1

HBA:	3	RingCount:	1
HBD:	2	FractionCSP3:	0.0
AlogP:	1.49	Num_rotatable_bonds:	2
MolWt:	164.16	Num_heavy_atoms:	12
TPSA:	57.53	NumAromaticRings:	1

AD00309

Formula: C30H48O4

Smiles:

CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

HBA:	4	RingCount:	5
HBD:	3	FractionCSP3:	0.9
AlogP:	6.2	Num_rotatable_bonds:	1
MolWt:	472.71	Num_heavy_atoms:	34
TPSA:	77.76	NumAromaticRings:	0