Glycoside
GD000897
Name:
COUMERMYCIN A1Formula:
C55H59O20N5Smiles:
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)CAglycone:
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]1Sugarmoiety:
COC1C(O)C(O)C(O)OC1(C)C.COC1C(O)C(O)C(O)OC1(C)COther Identifiers
Properties
| HBA: | 25 | RingCount: | 9 |
| HBD: | 9 | FractionCSP3: | 0.38 |
| AlogP: | 5.57 | Num_rotatable_bonds: | 14 |
| MolWt: | 1110.09 | Num_heavy_atoms: | 80 |
| TPSA: | 354.89 | NumAromaticRings: | 7 |
Unique Aglycone
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 |
