GD123984

Name:

6-({4-carboxy-8a-[({3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-6-methyl-4-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}oxy)carbonyl]-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

Formula:

C68H98O31

Smiles:

CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(C(=O)O)C(O)C(OC8OCC(O)C(O)C8O)C7O)C(C)(C(=O)O)C6CCC5(C)C3(C)CC4O)OC(C)C(O)C2OC(=O)C=Cc2ccccc2)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O

Aglycone:

CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1.O=C(O)C=Cc1ccccc1

Sugarmoiety:

CC1OC(O)C(OC2OC(C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O.O=C(O)C1OC(O)C(O)C(OC2OCC(O)C(O)C2O)C1O

Other Identifiers

• CNP0086925

AD00362

Formula: C9H8O2

Smiles:

O=C(O)C=Cc1ccccc1

HBA:	2	RingCount:	1
HBD:	1	FractionCSP3:	0.0
AlogP:	1.78	Num_rotatable_bonds:	2
MolWt:	148.16	Num_heavy_atoms:	11
TPSA:	37.3	NumAromaticRings:	1

AD06481

Formula: C30H46O7

Smiles:

CC1(C)CCC2(C(=O)O)C(O)CC3(C)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:	2
MolWt:	518.69	Num_heavy_atoms:	37
TPSA:	135.29	NumAromaticRings:	0