GD010738

Name:

THYRIANTHINIC ACID I

Formula:

C50H88O23

Smiles:

CCCCC[C@H](CCCCCCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](OC(=O)C(C)C(C)O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1OC(=O)C(C)CC

Aglycone:

CC(O)C(C)C(=O)O.CCC(C)C(=O)O.CCCCCC(O)CCCCCCCCCC(=O)O

Sugarmoiety:

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

• CHEMBL444758
• CNP0236771

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

AD02264

Formula: C5H10O3

Smiles:

CC(O)C(C)C(=O)O

HBA:	3	RingCount:	0
HBD:	2	FractionCSP3:	0.8
AlogP:	0.09	Num_rotatable_bonds:	2
MolWt:	118.13	Num_heavy_atoms:	8
TPSA:	57.53	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