GD006222

Name:

TYRIANTHIN B

Formula:

C94H162O43

Smiles:

CCCCCC1CCCCCCCCCC(=O)O[C@H]2[C@H](OC(=O)C(C)C(C)O)[C@@H](O[C@@H]3[C@H](O[C@H](COC(=O)C(C)C(C)O)[C@H](O)[C@H]3O)O[C@H]3[C@H](O1)O[C@@H](C)[C@@H](O)[C@H]3O)O[C@@H](C)[C@H]2O[C@@H]1O[C@H](C)[C@H](OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[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]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)C(O)C2OC(=O)CCC)[C@H](O)[C@H]1O

Aglycone:

CCCC(=O)O.CCCCCC(O)CCCCCCCCCC(=O)O.CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(OC(COC(=O)C(C)C(C)O)C(O)C3O)OC3C(O1)OC(C)C(O)C3O)C2OC(=O)C(C)C(C)O

Sugarmoiety:

CC1OC(O)C(O)C(O)C1O.CC1OC(OC2C(C)OC(OC3C(OC4C(O)OC(C)C(O)C4O)OC(CO)C(O)C3O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL559222

AD00922

Formula: C4H8O2

Smiles:

CCCC(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.75
AlogP:	0.87	Num_rotatable_bonds:	2
MolWt:	88.11	Num_heavy_atoms:	6
TPSA:	37.3	NumAromaticRings:	0

AD02342

Formula: C16H32O3

Smiles:

CCCCCC(O)CCCCCCCCCC(=O)O

HBA:	3	RingCount:	0
HBD:	2	FractionCSP3:	0.94
AlogP:	4.52	Num_rotatable_bonds:	14
MolWt:	272.43	Num_heavy_atoms:	19
TPSA:	57.53	NumAromaticRings:	0

AD03379

Formula: C44H76O19

Smiles:

CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(OC(COC(=O)C(C)C(C)O)C(O)C3O)OC3C(O1)OC(C)C(O)C3O)C2OC(=O)C(C)C(C)O

HBA:	19	RingCount:	4
HBD:	7	FractionCSP3:	0.93
AlogP:	1.67	Num_rotatable_bonds:	11
MolWt:	909.07	Num_heavy_atoms:	63
TPSA:	275.89	NumAromaticRings:	0