GD033134

Name:

2-({4-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-2-{[7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-6,18-dien-16-yl]oxy}oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol

Formula:

C57H92O26

Smiles:

CC1=C(CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]2C[C@@H]3[C@@H]4CC=C5C[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](C)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@H]12

Aglycone:

CC1=C(CCC(C)CO)OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C12

Sugarmoiety:

CC1OC(OC2C(O)OC(CO)C(O)C2OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL445998
• CNP0163225

AD01070

Formula: C27H42O3

Smiles:

CC1=C(CCC(C)CO)OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C12

HBA:	3	RingCount:	5
HBD:	2	FractionCSP3:	0.85
AlogP:	5.62	Num_rotatable_bonds:	4
MolWt:	414.63	Num_heavy_atoms:	30
TPSA:	49.69	NumAromaticRings:	0