GD028888

Name:

2-{[3-(acetyloxy)-2-{[1,7-dihydroxy-9a,11a-dimethyl-1-(6-methyl-3-oxoheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 3,4-dimethoxybenzoate

Formula:

C54H80O21

Smiles:

COc1ccc(C(=O)O[C@@H]2[C@H](O[C@H]3[C@H](OC(C)=O)[C@@H](O[C@@H]4C[C@@H]5[C@@H]6CC=C7C[C@H](O)CC[C@@]7(C)[C@H]6CC[C@@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)OC[C@H]3O)OC[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)cc1OC

Aglycone:

CC(C)CCC(=O)C(C)C1(O)C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C.COc1ccc(C(=O)O)cc1OC

Sugarmoiety:

CC(=O)OC1C(O)OCC(O)C1OC1OCC(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

Other Identifiers

• CHEMBL452643
• CNP0225417

AD01328

Formula: C27H44O4

Smiles:

CC(C)CCC(=O)C(C)C1(O)C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C

HBA:	4	RingCount:	4
HBD:	3	FractionCSP3:	0.89
AlogP:	4.65	Num_rotatable_bonds:	5
MolWt:	432.65	Num_heavy_atoms:	31
TPSA:	77.76	NumAromaticRings:	0

AD04892

Formula: C9H10O4

Smiles:

COc1ccc(C(=O)O)cc1OC

HBA:	4	RingCount:	1
HBD:	1	FractionCSP3:	0.22
AlogP:	1.4	Num_rotatable_bonds:	3
MolWt:	182.17	Num_heavy_atoms:	13
TPSA:	55.76	NumAromaticRings:	1