GD126852

Name:

6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-({3-[(4-{[5-({5-[(3-{[3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)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-carboxylate

Formula:

C87H134O42

Smiles:

COc1ccc(C=CC(=O)OC2C(OC3C(CO)OC(OC4COC(OC5C(O)C(C)OC(OC6C(OC7CCC8(C)C(CCC9(C)C8CC=C8C%10CC(C)(C)CCC%10(C(=O)OC%10OC(COC%11OC(CO)C(OC%12OC(C)C(O)C(O)C%12O)C(O)C%11O)C(O)C(O)C%10O)CCC89C)C7(C)C)OCC(O)C6O)C5O)C(O)C4O)C(O)C3O)OC(CO)C(O)C2O)cc1OC

Aglycone:

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.COc1ccc(C=CC(=O)O)cc1OC

Sugarmoiety:

CC1OC(OC2C(CO)OC(OCC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O.CC1OC(OC2C(O)OCC(O)C2O)C(O)C(OC2OCC(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C1O

Other Identifiers

• CNP0129557

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

AD09650

Formula: C11H12O4

Smiles:

COc1ccc(C=CC(=O)O)cc1OC

HBA:	4	RingCount:	1
HBD:	1	FractionCSP3:	0.18
AlogP:	1.8	Num_rotatable_bonds:	4
MolWt:	208.21	Num_heavy_atoms:	15
TPSA:	55.76	NumAromaticRings:	1