GD038615

Name:

coumermycin a1

Formula:

C55H59O20N5

Smiles:

CO[C@H]1[C@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)c6ccc(O[C@H]7OC(C)(C)[C@H](OC)[C@H](OC(=O)c8ccc(C)[nH]8)[C@@H]7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C

Aglycone:

Cc1c(C(=O)Nc2c(O)c3ccc(O)c(C)c3oc2=O)c[nH]c1C(=O)Nc1c(O)c2ccc(O)c(C)c2oc1=O.Cc1ccc(C(=O)O)[nH]1.Cc1ccc(C(=O)O)[nH]1

Sugarmoiety:

COC1C(O)C(O)C(O)OC1(C)C.COC1C(O)C(O)C(O)OC1(C)C

Other Identifiers

• BHW

AD00152

Formula: C6H7O2N

Smiles:

Cc1ccc(C(=O)O)[nH]1

HBA:	3	RingCount:	1
HBD:	2	FractionCSP3:	0.17
AlogP:	1.02	Num_rotatable_bonds:	1
MolWt:	125.13	Num_heavy_atoms:	9
TPSA:	53.09	NumAromaticRings:	1

AD00941

Formula: C27H21O10N3

Smiles:

Cc1c(C(=O)Nc2c(O)c3ccc(O)c(C)c3oc2=O)c[nH]c1C(=O)Nc1c(O)c2ccc(O)c(C)c2oc1=O

HBA:	13	RingCount:	5
HBD:	7	FractionCSP3:	0.11
AlogP:	3.48	Num_rotatable_bonds:	4
MolWt:	547.48	Num_heavy_atoms:	40
TPSA:	215.33	NumAromaticRings:	5