GD003769

Name:

TYRIANTHIN A

Formula:

C100H172O45

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](OC(=O)C(C)CC)[C@H](O)[C@H]3O)C(O)C2OC(=O)C(C)C(C)O)[C@H](O)[C@H]1O

Aglycone:

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

• CHEMBL564587
• CNP0065591

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

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