GD145612

Name:

3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[({5-[ethenyl(hydroxy)methyl-λ⁴-sulfanyl]-2-methylpent-2-enoyl}oxy)methyl]-4,5-dihydroxyoxan-2-yl 10-({6-[({4,5-dihydroxy-3-[(2,3,4-trihydroxycyclohexyl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Formula:

C84H136O40S

Smiles:

C=CS(C)(O)CCC=C(C)C(=O)OCC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7CCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)CC3O)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O

Aglycone:

C=CS(C)(O)CCC=C(C)C(=O)OC.CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.OC1CCC(O)C(O)C1O

Sugarmoiety:

CC1OC(OC2C(O)OC(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O.OC1COC(OCC2OC(O)C(O)C(O)C2O)C(O)C1O

Other Identifiers

• CNP0423234

AD00309

Formula: C30H48O4

Smiles:

CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

HBA:	4	RingCount:	5
HBD:	3	FractionCSP3:	0.9
AlogP:	6.2	Num_rotatable_bonds:	1
MolWt:	472.71	Num_heavy_atoms:	34
TPSA:	77.76	NumAromaticRings:	0

AD47477

Formula: C6H12O4

Smiles:

OC1CCC(O)C(O)C1O

HBA:	4	RingCount:	1
HBD:	4	FractionCSP3:	1.0
AlogP:	-1.78	Num_rotatable_bonds:	0
MolWt:	148.16	Num_heavy_atoms:	10
TPSA:	80.92	NumAromaticRings:	0

AD51590

Formula: C10H18O3S

Smiles:

C=CS(C)(O)CCC=C(C)C(=O)OC

HBA:	3	RingCount:	0
HBD:	1	FractionCSP3:	0.5
AlogP:	2.55	Num_rotatable_bonds:	5
MolWt:	218.32	Num_heavy_atoms:	14
TPSA:	46.53	NumAromaticRings:	0