GD125421

Name:

3-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl 10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-[(6-{[5-({6-[(4,5-dihydroxy-3-{[2-(hydroxymethyl)-6-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,7-dienoyl]oxy}-6-methyloxan-2-yl)oxy]-2,6-dimethylocta-2,7-dienoyl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl)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:

C117H184O56

Smiles:

C=CC(C)(CCC=C(CO)C(=O)OC1C(OC(C)(C=C)CCC=C(C)C(=O)OC2C(C)OC(OC(C)(C=C)CCC=C(CO)C(=O)OC3CC4(C(=O)OC5OC(CO)C(O)C(O)C5OC5OC(C)C(OC6OC(CO)C(O)C6O)C(OC6OC(CO)C(O)C(O)C6O)C5O)C(O)CC5(C)C(=CCC6C7(C)CCC(OC8OC(COC9OCC(O)C(O)C9OC9OCC(O)C(O)C9O)C(O)C(O)C8O)C(C)(C)C7CCC65C)C4CC3(C)C)C(O)C2O)OC(C)C(O)C1O)OC1OC(C)C(O)C(O)C1O

Aglycone:

C=CC(C)(O)CCC=C(C)C(=O)O.C=CC(C)(O)CCC=C(CO)C(=O)O.C=CC(C)(O)CCC=C(CO)C(=O)OC1CC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2CC1(C)C

Sugarmoiety:

CC1OC(O)C(O)C(O)C1O.CC1OC(O)C(O)C(O)C1O.CC1OC(O)C(O)C(O)C1O.CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C1O.OC1COC(OC2C(OCC3OC(O)C(O)C(O)C3O)OCC(O)C2O)C(O)C1O

Other Identifiers

• CNP0074347

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

AD00320

Formula: C40H62O8

Smiles:

C=CC(C)(O)CCC=C(CO)C(=O)OC1CC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2CC1(C)C

HBA:	8	RingCount:	5
HBD:	5	FractionCSP3:	0.8
AlogP:	6.36	Num_rotatable_bonds:	8
MolWt:	670.93	Num_heavy_atoms:	48
TPSA:	144.52	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