GD154082

Name:

8a-[({3-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyl-5-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}oxy)carbonyl]-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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:

C75H112O35

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(C)CC4)C(OC3OC(C)C(OC4OCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(OC4OCC(O)(CO)C4O)C3O)C2O)cc(OC)c1OC

Aglycone:

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

Sugarmoiety:

CC1OC(O)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(OC3OCC(O)(CO)C3O)C2O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0158767

AD00250

Formula: C30H46O6

Smiles:

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

HBA:	6	RingCount:	5
HBD:	4	FractionCSP3:	0.87
AlogP:	5.27	Num_rotatable_bonds:	2
MolWt:	502.69	Num_heavy_atoms:	36
TPSA:	115.06	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