GD153741

Name:

10-[(3-{[4-({5-[(4,5-dihydroxy-3-{[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydroxyoxan-2-yl}oxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Formula:

C68H102O27

Smiles:

COc1ccc(C=CC(=O)OC2C(OC3COC(OC4C(O)C(C)OC(OC5C(OC6CCC7(C)C(CCC8(C)C7CC=C7C9CC(C)(C)CCC9(C(=O)O)CCC78C)C6(C)C)OCC(O)C5O)C4O)C(O)C3O)OC(COC3OC(C)C(O)C(O)C3O)C(O)C2O)cc1O

Aglycone:

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.COc1ccc(C=CC(=O)O)cc1O

Sugarmoiety:

CC1OC(OCC2OC(OC3COC(OC4C(O)C(C)OC(OC5C(O)OCC(O)C5O)C4O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0118961

AD00086

Formula: C30H48O3

Smiles:

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

HBA:	3	RingCount:	5
HBD:	2	FractionCSP3:	0.9
AlogP:	7.23	Num_rotatable_bonds:	1
MolWt:	456.71	Num_heavy_atoms:	33
TPSA:	57.53	NumAromaticRings:	0

AD12114

Formula: C10H10O4

Smiles:

COc1ccc(C=CC(=O)O)cc1O

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	0.1
AlogP:	1.5	Num_rotatable_bonds:	3
MolWt:	194.19	Num_heavy_atoms:	14
TPSA:	66.76	NumAromaticRings:	1