Glycoside
GD140307
Name:
Novclobiocin 109Formula:
C35H35O11N2ClSmiles:
COC1C(OC(=O)c2ccc[nH]2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)CAglycone:
CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O)c(Cl)c3oc2=O)ccc1O.O=C(O)c1ccc[nH]1Sugarmoiety:
COC1C(O)C(O)C(O)OC1(C)COther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.32 |
| AlogP: | 5.06 | Num_rotatable_bonds: | 9 |
| MolWt: | 683.11 | Num_heavy_atoms: | 48 |
| TPSA: | 189.78 | NumAromaticRings: | 4 |
Unique Aglycone
AD00227
Formula: C22H18O6NCl
Smiles:
CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O)c(Cl)c3oc2=O)ccc1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.14 |
| AlogP: | 4.32 | Num_rotatable_bonds: | 4 |
| MolWt: | 415.83 | Num_heavy_atoms: | 29 |
| TPSA: | 120.0 | NumAromaticRings: | 3 |
AD22158
Formula: C5H5O2N
Smiles:
O=C(O)c1ccc[nH]1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 0.71 | Num_rotatable_bonds: | 1 |
| MolWt: | 111.1 | Num_heavy_atoms: | 8 |
| TPSA: | 53.09 | NumAromaticRings: | 1 |
