GD138537

Name:

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

C67H98O29

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(CO)CC4)C(OC3OC(C)C(O)C(OC(C)=O)C3O)C2OC2OCC(O)C(O)C2O)cc(OC)c1OC

Aglycone:

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

Sugarmoiety:

CC(=O)OC1C(O)C(C)OC(OC2C(O)OC(C)C(O)C2OC2OCC(O)C(O)C2O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0212561

AD02512

Formula: C30H46O7

Smiles:

CC1(C)CCC2(C(=O)O)CCC3(CO)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:	3
MolWt:	518.69	Num_heavy_atoms:	37
TPSA:	135.29	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