GD035603

Name:

None

Formula:

C112H184O44

Smiles:

C=C[C@@](C)(O)CCC=C(C)C(=O)OC1C(COCCCC2OC(CCCOOC(=O)C34CCC(C)(C)CC3C3=CCC5[C@]6(C)CCC(OC7OC(CCOCCC8OCC(O)C(O)C8OC8OCC(O)C(O)C8O)C(O)C(O)C7O)C(C)(C)C6CC[C@@]5(C)[C@@]3(C)C[C@H]4O)C(OCC3OC(C)C(OCCCCCCCCC4OCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(O)C3O)C(O)C2O)OC(C)C(O)C1OC(=O)C(=CCC[C@@](C)(O)C=C)CO

Aglycone:

C=CC(C)(O)CCC=C(C)C(=O)O.C=CC(C)(O)CCC=C(CO)C(=O)O.CCCCCCCCO.CCCOC.CCCOOC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2O.CCOCC

Sugarmoiety:

CC1OC(COC2C(O)OC(O)C(O)C2O)C(O)C(O)C1O.CC1OC(O)C(O)C(O)C1O.OC1COC(OC2C(O)COC(O)C2O)C(O)C1O.OC1COC(OC2C(O)OCC(O)C2O)C(O)C1O.OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL406262

AD00023

Formula: C8H18O

Smiles:

CCCCCCCCO

HBA:	1	RingCount:	0
HBD:	1	FractionCSP3:	1.0
AlogP:	2.34	Num_rotatable_bonds:	6
MolWt:	130.23	Num_heavy_atoms:	9
TPSA:	20.23	NumAromaticRings:	0

AD00308

Formula: C10H16O4

Smiles:

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

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.5
AlogP:	0.71	Num_rotatable_bonds:	6
MolWt:	200.23	Num_heavy_atoms:	14
TPSA:	77.76	NumAromaticRings:	0

AD01544

Formula: C4H10O

Smiles:

CCCOC

HBA:	1	RingCount:	0
HBD:	0	FractionCSP3:	1.0
AlogP:	1.04	Num_rotatable_bonds:	2
MolWt:	74.12	Num_heavy_atoms:	5
TPSA:	9.23	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

AD09543

Formula: C4H10O

Smiles:

CCOCC

HBA:	1	RingCount:	0
HBD:	0	FractionCSP3:	1.0
AlogP:	1.04	Num_rotatable_bonds:	2
MolWt:	74.12	Num_heavy_atoms:	5
TPSA:	9.23	NumAromaticRings:	0

AD22516

Formula: C33H54O5

Smiles:

CCCOOC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2O

HBA:	5	RingCount:	5
HBD:	2	FractionCSP3:	0.91
AlogP:	7.0	Num_rotatable_bonds:	4
MolWt:	530.79	Num_heavy_atoms:	38
TPSA:	75.99	NumAromaticRings:	0