GD005643

Name:

AVICIN G

Formula:

C98H155O45N

Smiles:

C=C[C@@](C)(O)CCC=C(C)C(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@](C)(C=C)CCC=C(CO)C(=O)O[C@@H]2C[C@@]3(C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)C[C@@]4(C)C(=CC[C@@H]5[C@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](C)[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H](O)[C@H]7NC(C)=O)C(C)(C)[C@H]6CC[C@]54C)[C@H]3CC2(C)C)[C@H](O)[C@H]1O

Aglycone:

C=CC(C)(O)CCC=C(C)C(=O)O.C=CC(C)(O)CCC=C(CO)C(=O)OC1CC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2CC1(C)C

Sugarmoiety:

CC(=O)NC1C(O)OC(COC2OC(C)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O.CC1OC(O)C(O)C(O)C1O.CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C1O

Other Identifiers

• CHEMBL507497

AD00320

Formula: C40H62O8

Smiles:

C=CC(C)(O)CCC=C(CO)C(=O)OC1CC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2CC1(C)C

HBA:	8	RingCount:	5
HBD:	5	FractionCSP3:	0.8
AlogP:	6.36	Num_rotatable_bonds:	8
MolWt:	670.93	Num_heavy_atoms:	48
TPSA:	144.52	NumAromaticRings:	0

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