GD138488

Name:

3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxyoxan-2-yl]oxy}-5-hydroxy-4-[(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]-6-(hydroxymethyl)oxan-2-yl 10-{[6-({[5-(acetyloxy)-3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4-hydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,6-dihydroxy-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:

C82H128O40

Smiles:

C=CC(C)(O)CCC=C(C)C(=O)OC1C(O)C(CO)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(COC7OCC(OC(C)=O)C(O)C7OC7OC(COC(C)=O)C(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)C(O)C3O)C1OC1OCC(OC2OCC(O)C(OC3OCC(O)C(O)C3O)C2O)C(O)C1O

Aglycone:

C=CC(C)(O)CCC=C(C)C(=O)O.CC1(C)CCC2(C(=O)O)C(C1)C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)C(O)C2O.COC(C)=O

Sugarmoiety:

CC(=O)OCC1OC(OC2C(O)OCOC2OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(OC2OCC(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)C(O)C1O

Other Identifiers

• CNP0087225

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

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

AD15264

Formula: C30H48O5

Smiles:

CC1(C)CCC2(C(=O)O)C(C1)C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)C(O)C2O

HBA:	5	RingCount:	5
HBD:	4	FractionCSP3:	0.9
AlogP:	5.18	Num_rotatable_bonds:	1
MolWt:	488.71	Num_heavy_atoms:	35
TPSA:	97.99	NumAromaticRings:	0