GD007961

Name:

Jalapinoside

Formula:

C80H136O37

Smiles:

CCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@@H]4O[C@H](COC(C)=O)[C@H](O)[C@H]3OC(=O)C[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)CCCCCCC[C@H](CCC)O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O4)[C@H](OC(=O)[C@H](C)CC)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@H](OC(=O)[C@H](C)CC)[C@H]2O)O[C@@H](C)[C@H]1O

Aglycone:

CCC(C)C(=O)O.CCC(C)C(=O)O.CCCC1CCCCCCCC(O)CC(=O)OC2C(O)C(COC(C)=O)OC(OC3C(O1)OC(C)C(O)C3O)C2O.CCCCCCCCCCCC(=O)O

Sugarmoiety:

CC1OC(O)C(O)C(O)C1O.CC1OC(OC2C(OC3C(O)C(O)OC(C)C3OC3OC(C)C(O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL3360736
• CNP0225435

AD00188

Formula: C12H24O2

Smiles:

CCCCCCCCCCCC(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.92
AlogP:	3.99	Num_rotatable_bonds:	10
MolWt:	200.32	Num_heavy_atoms:	14
TPSA:	37.3	NumAromaticRings:	0

AD00363

Formula: C5H10O2

Smiles:

CCC(C)C(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.8
AlogP:	1.12	Num_rotatable_bonds:	2
MolWt:	102.13	Num_heavy_atoms:	7
TPSA:	37.3	NumAromaticRings:	0

AD06416

Formula: C28H48O13

Smiles:

CCCC1CCCCCCCC(O)CC(=O)OC2C(O)C(COC(C)=O)OC(OC3C(O1)OC(C)C(O)C3O)C2O

HBA:	13	RingCount:	3
HBD:	5	FractionCSP3:	0.93
AlogP:	0.44	Num_rotatable_bonds:	4
MolWt:	592.68	Num_heavy_atoms:	41
TPSA:	190.67	NumAromaticRings:	0