Glycoside
GD000189
Name:
CHLOROBIOCINFormula:
C36H37O11N2ClSmiles:
CO[C@@H]1[C@H](OC(=O)c2ccc(C)[nH]2)[C@H](O)[C@H](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.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: | 5.37 | Num_rotatable_bonds: | 9 |
| MolWt: | 697.14 | Num_heavy_atoms: | 49 |
| 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 |
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 |
