Glycoside
GD124012
Name:
Novclobiocin 101Formula:
C35H38O11N2Smiles:
COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2)OC1(C)CAglycone:
CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)ccc1O.Cc1ccc(C(=O)O)[nH]1Sugarmoiety:
COC1C(O)C(O)C(O)OC1(C)COther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.34 |
| AlogP: | 4.72 | Num_rotatable_bonds: | 9 |
| MolWt: | 662.69 | Num_heavy_atoms: | 48 |
| TPSA: | 189.78 | NumAromaticRings: | 4 |
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 |
AD44679
Formula: C21H19O6N
Smiles:
CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)ccc1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.14 |
| AlogP: | 3.67 | Num_rotatable_bonds: | 4 |
| MolWt: | 381.38 | Num_heavy_atoms: | 28 |
| TPSA: | 120.0 | NumAromaticRings: | 3 |
