GD034962

Name:

None

Formula:

C136H197O76N15

Smiles:

CC(=O)OC[C@@H]1O[C@H](OCCCn2cc(COC[C@@H]3O[C@H](OCc4cn(CCCO[C@@H]5O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)nn4)[C@H](OCc4cnnn4CCCO[C@@H]4O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@H](OCc4cn(CCCO[C@@H]5O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)nn4)[C@H]3OCc3cn(CCCO[C@@H]4O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)nn2)[C@H](O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](O)[C@H]1O

Aglycone:

COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COCc1cn(CCCO)nn1.OCCCn1cc(CO)nn1.OCCCn1cc(CO)nn1.OCCCn1cc(CO)nn1.OCCCn1nncc1CO

Sugarmoiety:

CC(=O)OC1C(C)OC(OC2C(O)OC(O)C(O)C2O)C(OC(C)=O)C1OC(C)=O.CC(=O)OCC1OC(O)C(OC2OC(C)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(O)C1O.CC(=O)OCC1OC(O)C(OC2OC(C)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(O)C1O.CC(=O)OCC1OC(O)C(OC2OC(C)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(O)C1O.CC(O)OC(O)OC1C(O)OC(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL4763690

AD00017

Formula: C3H6O2

Smiles:

COC(C)=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.18	Num_rotatable_bonds:	0
MolWt:	74.08	Num_heavy_atoms:	5
TPSA:	26.3	NumAromaticRings:	0

AD20681

Formula: C7H13O2N3

Smiles:

COCc1cn(CCCO)nn1

HBA:	5	RingCount:	1
HBD:	1	FractionCSP3:	0.71
AlogP:	-0.19	Num_rotatable_bonds:	5
MolWt:	171.2	Num_heavy_atoms:	12
TPSA:	60.17	NumAromaticRings:	1

AD20682

Formula: C6H11O2N3

Smiles:

OCCCn1cc(CO)nn1

HBA:	5	RingCount:	1
HBD:	2	FractionCSP3:	0.67
AlogP:	-0.85	Num_rotatable_bonds:	4
MolWt:	157.17	Num_heavy_atoms:	11
TPSA:	71.17	NumAromaticRings:	1

AD20683

Formula: C6H11O2N3

Smiles:

OCCCn1nncc1CO

HBA:	5	RingCount:	1
HBD:	2	FractionCSP3:	0.67
AlogP:	-0.85	Num_rotatable_bonds:	4
MolWt:	157.17	Num_heavy_atoms:	11
TPSA:	71.17	NumAromaticRings:	1