GD153076

Name:

6-({8a-[({3-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-hydroxy-5-{[3-(4-methoxyphenyl)-2-methylbut-2-enoyl]oxy}-6-methyloxan-2-yl}oxy)carbonyl]-4-formyl-8-hydroxy-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)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Formula:

C72H106O31

Smiles:

COc1ccc(C(C)=C(C)C(=O)OC2C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)C(OC3OC(C)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C2O)cc1

Aglycone:

CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC43C)C2C1.COc1ccc(C(C)=C(C)C(=O)O)cc1

Sugarmoiety:

CC1OC(O)C(OC2OC(C)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O.O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

Other Identifiers

• CNP0098186

AD00118

Formula: C30H46O5

Smiles:

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

HBA:	5	RingCount:	5
HBD:	3	FractionCSP3:	0.87
AlogP:	5.38	Num_rotatable_bonds:	2
MolWt:	486.69	Num_heavy_atoms:	35
TPSA:	94.83	NumAromaticRings:	0

AD58300

Formula: C12H14O3

Smiles:

COc1ccc(C(C)=C(C)C(=O)O)cc1

HBA:	3	RingCount:	1
HBD:	1	FractionCSP3:	0.25
AlogP:	2.57	Num_rotatable_bonds:	3
MolWt:	206.24	Num_heavy_atoms:	15
TPSA:	46.53	NumAromaticRings:	1