GD118987

Name:

3Beta-O-{Beta-D-Xylopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl-(1->6)-[Beta-D-Glucopyranosyl-(1->4)]-2-(Acetamido)-2-Deoxy-Beta-D-Glucopyranosyl}Echinocystic Acid 28-O-{Beta-D-Apiofuranosyl-(1->3)-Beta-D-Xylopyranosyl-(1->2)-[(2-O-Cynnamoyl), (3-O-(2E,6Alpha)-2,6-Dimethyl-6-Hydroxy-2,7-Octadienoyl)-Beta-D-Xylopyranosyl-(1->4)]-(6-O-Acetyl)-Beta-D-Glucopyranosyl Ester

Formula:

C96H143O43N

Smiles:

C=CC(C)(O)CCC=C(C)C(=O)OC1C(O)COC(OC2C(O)C(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)C2OC2OCC(O)C(OC3OCC(O)(CO)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(O)C3OC3OCC(O)C(O)C3O)C2O)C1O

Other Identifiers

• CNP0078013

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