GD027117

Name:

None

Formula:

C131H120O33N10Cl2S

Smiles:

CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1c2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2Cl)C[C@@H]2NC(=O)[C@H](n4cc(CO[C@H]5[C@H](OCc6ccccc6)[C@@H](O[C@H]6[C@H](COCc7ccccc7)O[C@@H](Sc7ccccc7)[C@@H](OCc7ccccc7)[C@H]6OCc6ccccc6)O[C@@H](COCc6ccccc6)[C@H]5OCc5ccccc5)nn4)c4ccc(O)c(c4)Oc4cc(O)cc(c4)[C@H](NC2=O)C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H]1C(=O)N[C@H](C(=O)O)c1cc(O)cc(O)c1-c1cc2ccc1O

Aglycone:

COCc1ccccc1.COCc1ccccc1.O=C1NC2C(=O)NC3C(=O)NC4C(=O)NC(C(=O)NC(C(=O)O)c5cc(O)cc(O)c5-c5cc4ccc5O)C(O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O)Oc3ccc(cc3Cl)CC1NC(=O)C(n1cc(CO)nn1)c1ccc(O)c(c1)Oc1cc(O)cc2c1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1.Sc1ccccc1

Sugarmoiety:

CC(=O)NC1C(O)OC(CO)C(O)C1O.OCC1OC(O)C(O)C(O)C1OC1OC(O)OC(O)C1O

Other Identifiers

• CHEMBL4741610

AD00042

Formula: C8H10O

Smiles:

COCc1ccccc1

HBA:	1	RingCount:	1
HBD:	0	FractionCSP3:	0.25
AlogP:	1.83	Num_rotatable_bonds:	2
MolWt:	122.17	Num_heavy_atoms:	9
TPSA:	9.23	NumAromaticRings:	1

AD00044

Formula: C7H8O

Smiles:

OCc1ccccc1

HBA:	1	RingCount:	1
HBD:	1	FractionCSP3:	0.14
AlogP:	1.18	Num_rotatable_bonds:	1
MolWt:	108.14	Num_heavy_atoms:	8
TPSA:	20.23	NumAromaticRings:	1

AD07729

Formula: C6H6S

Smiles:

Sc1ccccc1

HBA:	0	RingCount:	1
HBD:	0	FractionCSP3:	0.0
AlogP:	1.98	Num_rotatable_bonds:	0
MolWt:	110.18	Num_heavy_atoms:	7
TPSA:	0.0	NumAromaticRings:	1

AD17851

Formula: C63H47O19N9Cl2

Smiles:

O=C1NC2C(=O)NC3C(=O)NC4C(=O)NC(C(=O)NC(C(=O)O)c5cc(O)cc(O)c5-c5cc4ccc5O)C(O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O)Oc3ccc(cc3Cl)CC1NC(=O)C(n1cc(CO)nn1)c1ccc(O)c(c1)Oc1cc(O)cc2c1

HBA:	28	RingCount:	14
HBD:	15	FractionCSP3:	0.16
AlogP:	4.66	Num_rotatable_bonds:	3
MolWt:	1281.0	Num_heavy_atoms:	91
TPSA:	432.14	NumAromaticRings:	8