GD142141

Name:

8a-{[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]carbonyl}-2,9-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-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:

C75H112O37

Smiles:

COc1ccc(C=CC(=O)OC2C(C)OC(OC(=O)C34CCC5(CO)C(=CCC6C7(C)CC(O)C(OC8OC(CO)C(O)C(O)C8O)C(C)(C(=O)O)C7CCC65C)C3CC(C)(C)CC4O)C(OC3OC(C)C(OC4OCC(O)C(O)C4O)C(O)C3O)C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)cc1

Aglycone:

CC1(C)CC(O)C2(C(=O)O)CCC3(CO)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1.COc1ccc(C=CC(=O)O)cc1

Sugarmoiety:

CC1OC(O)C(OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0070677

AD02513

Formula: C10H10O3

Smiles:

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

HBA:	3	RingCount:	1
HBD:	1	FractionCSP3:	0.1
AlogP:	1.79	Num_rotatable_bonds:	3
MolWt:	178.19	Num_heavy_atoms:	13
TPSA:	46.53	NumAromaticRings:	1

AD50918

Formula: C30H46O8

Smiles:

CC1(C)CC(O)C2(C(=O)O)CCC3(CO)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1

HBA:	8	RingCount:	5
HBD:	6	FractionCSP3:	0.87
AlogP:	3.21	Num_rotatable_bonds:	3
MolWt:	534.69	Num_heavy_atoms:	38
TPSA:	155.52	NumAromaticRings:	0