GD137813

Name:

3,3',4,4',5,5',6'-heptahydroxy-2'-(hydroxymethyl)-6-methyl-6'-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-[2,3'-bioxan]-2-yl 10-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-5-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Formula:

C74H112O36

Smiles:

CC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(OC(=O)C=Cc8ccc(O)cc8)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)CC3O)(C2(O)C(CO)OC(O)(OCC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

Aglycone:

CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.O=C(O)C=Cc1ccc(O)cc1

Sugarmoiety:

CC1OC(O)(C2(O)C(CO)OC(O)(OCC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O.OCC1OC(OC2C(O)COC(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0091159

AD00021

Formula: C9H8O3

Smiles:

O=C(O)C=Cc1ccc(O)cc1

HBA:	3	RingCount:	1
HBD:	2	FractionCSP3:	0.0
AlogP:	1.49	Num_rotatable_bonds:	2
MolWt:	164.16	Num_heavy_atoms:	12
TPSA:	57.53	NumAromaticRings:	1

AD00309

Formula: C30H48O4

Smiles:

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

HBA:	4	RingCount:	5
HBD:	3	FractionCSP3:	0.9
AlogP:	6.2	Num_rotatable_bonds:	1
MolWt:	472.71	Num_heavy_atoms:	34
TPSA:	77.76	NumAromaticRings:	0