GD127158

Name:

8a-({[4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-({4-[(4-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)oxy]-5-[(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3-hydroxy-6-methyloxan-2-yl}oxy)-6-methyl-5-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid

Formula:

C89H132O46

Smiles:

COc1cc(C=CC(=O)OC2C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7O)C(C)(C(=O)O)C6CCC5(C)C3(CO)CC4)C(OC3OC(C)C(OC4OCC(O)C(OC5OC(CO)C(O)C5O)C4O)C(OC4OCC(O)(COC(=O)CC(C)(O)CC(=O)O)C4O)C3O)C2OC2OC(COC(C)=O)C(O)C(O)C2O)cc(OC)c1OC

Aglycone:

CC1(C)CCC2(C(=O)O)CCC3(CO)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1.COC(=O)CC(C)(O)CC(=O)O.COC(C)=O.COc1cc(C=CC(=O)O)cc(OC)c1OC

Sugarmoiety:

CC1OC(O)C(OC2OC(C)C(OC3OCC(O)C(OC4OC(CO)C(O)C4O)C3O)C(OC3OCC(O)(O)C3O)C2O)C(OC2OC(O)C(O)C(O)C2O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0208581

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

AD01854

Formula: C7H12O5

Smiles:

COC(=O)CC(C)(O)CC(=O)O

HBA:	5	RingCount:	0
HBD:	2	FractionCSP3:	0.71
AlogP:	-0.22	Num_rotatable_bonds:	4
MolWt:	176.17	Num_heavy_atoms:	12
TPSA:	83.83	NumAromaticRings:	0

AD02512

Formula: C30H46O7

Smiles:

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

HBA:	7	RingCount:	5
HBD:	5	FractionCSP3:	0.87
AlogP:	4.24	Num_rotatable_bonds:	3
MolWt:	518.69	Num_heavy_atoms:	37
TPSA:	135.29	NumAromaticRings:	0

AD17348

Formula: C12H14O5

Smiles:

COc1cc(C=CC(=O)O)cc(OC)c1OC

HBA:	5	RingCount:	1
HBD:	1	FractionCSP3:	0.25
AlogP:	1.81	Num_rotatable_bonds:	5
MolWt:	238.24	Num_heavy_atoms:	17
TPSA:	64.99	NumAromaticRings:	1