GD123293

Name:

3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-[({5-hydroxy-3-[(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]-4-{[6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-6-methyloxan-2-yl}oxy)methyl]oxan-2-yl 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-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:

C83H130O34

Smiles:

C=CC(C)(O)CCC=C(C)C(=O)OC1C(OCC2OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OCC(O)C(O)C7O)C(C)(C)C6CCC5(C)C3(C)CC4O)C(OC3OC(C)C(OC4OCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(O)C3O)C(O)C2O)OC(C)C(O)C1OC(=O)C(=CCCC(C)(O)C=C)CO

Aglycone:

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

Sugarmoiety:

CC1OC(OCC2OC(O)C(OC3OC(C)C(OC4OCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O.OC1COC(O)C(O)C1O

Other Identifiers

• CNP0155768

AD00308

Formula: C10H16O4

Smiles:

C=CC(C)(O)CCC=C(CO)C(=O)O

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.5
AlogP:	0.71	Num_rotatable_bonds:	6
MolWt:	200.23	Num_heavy_atoms:	14
TPSA:	77.76	NumAromaticRings:	0

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

AD01642

Formula: C10H16O3

Smiles:

C=CC(C)(O)CCC=C(C)C(=O)O

HBA:	3	RingCount:	0
HBD:	2	FractionCSP3:	0.5
AlogP:	1.73	Num_rotatable_bonds:	5
MolWt:	184.23	Num_heavy_atoms:	13
TPSA:	57.53	NumAromaticRings:	0