GD145208

Name:

6-{[9-({[3-({3-[(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-4-hydroxy-5-{[3-(4-methoxyphenyl)-2-methylbut-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Formula:

C76H116O26

Smiles:

CCC1OC(OC2C(OC3C(OC(=O)C4CC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OC(C(=O)O)C(O)C(O)C9OC9OC(CO)C(O)C(O)C9O)C(C)(C)C8CCC7(C)C6(C)CC(O)C45)OC(C)C(OC(=O)C(C)=C(C)c4ccc(OC)cc4)C3O)OC(C)C(O)C2O)C(C)C(C)C1C

Aglycone:

CC1(C)CC(C(=O)O)C2C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.CCC1OC(O)C(C)C(C)C1C.COc1ccc(C(C)=C(C)C(=O)O)cc1

Sugarmoiety:

CC1OC(OC2C(O)OC(C)C(O)C2O)C(O)C(O)C1O.O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

Other Identifiers

• CNP0213664

AD44759

Formula: C30H48O4

Smiles:

CC1(C)CC(C(=O)O)C2C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

HBA:	4	RingCount:	5
HBD:	3	FractionCSP3:	0.9
AlogP:	6.06	Num_rotatable_bonds:	1
MolWt:	472.71	Num_heavy_atoms:	34
TPSA:	77.76	NumAromaticRings:	0

AD58299

Formula: C10H20O2

Smiles:

CCC1OC(O)C(C)C(C)C1C

HBA:	2	RingCount:	1
HBD:	1	FractionCSP3:	1.0
AlogP:	2.02	Num_rotatable_bonds:	1
MolWt:	172.27	Num_heavy_atoms:	12
TPSA:	29.46	NumAromaticRings:	0

AD58300

Formula: C12H14O3

Smiles:

COc1ccc(C(C)=C(C)C(=O)O)cc1

HBA:	3	RingCount:	1
HBD:	1	FractionCSP3:	0.25
AlogP:	2.57	Num_rotatable_bonds:	3
MolWt:	206.24	Num_heavy_atoms:	15
TPSA:	46.53	NumAromaticRings:	1