GD154240

Name:

6-[(acetyloxy)methyl]-3-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-5-({5-hydroxy-4-[(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]-3-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}oxy)oxan-2-yl 10-({6-[({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3-acetamido-4-hydroxy-5-{[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:

C96H143O43N

Smiles:

C=CC(C)(O)CCC=C(C)C(=O)OC1C(O)COC(OC2C(COC(C)=O)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(COC8OCC(O)C(OC9OCC(O)C(O)C9O)C8O)C(OC8OC(CO)C(O)C(O)C8O)C(O)C7N=C(C)O)C(C)(C)C6CCC5(C)C3(C)CC4O)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C2O)C1OC(=O)C=Cc1ccccc1

Aglycone:

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

Sugarmoiety:

CC(O)=NC1C(O)OC(COC2OCC(O)C(OC3OCC(O)C(O)C3O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O.OCC1(O)COC(OC2C(O)COC(OC3C(O)OC(O)C(OC4OCC(O)C(O)C4O)C3O)C2O)C1O

Other Identifiers

• CNP0031537

AD00017

Formula: C3H6O2

Smiles:

COC(C)=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.18	Num_rotatable_bonds:	0
MolWt:	74.08	Num_heavy_atoms:	5
TPSA:	26.3	NumAromaticRings:	0

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

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

AD01642

Formula: C10H16O3

Smiles:

C=CC(C)(O)CCC=C(C)C(=O)O

HBA:	3	RingCount:	0
HBD:	2	FractionCSP3:	0.5
AlogP:	1.73	Num_rotatable_bonds:	5
MolWt:	184.23	Num_heavy_atoms:	13
TPSA:	57.53	NumAromaticRings:	0