Glycoside
GD128752
Name:
Ncs Chr Hcl AdductFormula:
C36H34O12NClSmiles:
CNC1C(OC2C3=CC#CC(Cl)C(O)(C4COC(=O)O4)C#CC3=CC2OC(=O)c2c(O)ccc3c(C)cc(OC)cc23)OC(C)C(O)C1OAglycone:
COc1cc(C)c2ccc(O)c(C(=O)OC3C=C4C#CC(O)(C5COC(=O)O5)C(Cl)C#CC=C4C3O)c2c1Sugarmoiety:
CNC1C(O)OC(C)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 6 |
| HBD: | 5 | FractionCSP3: | 0.43 |
| AlogP: | 1.59 | Num_rotatable_bonds: | 7 |
| MolWt: | 696.11 | Num_heavy_atoms: | 49 |
| TPSA: | 182.47 | NumAromaticRings: | 2 |
Unique Aglycone
AD52151
Formula: C29H21O9Cl
Smiles:
COc1cc(C)c2ccc(O)c(C(=O)OC3C=C4C#CC(O)(C5COC(=O)O5)C(Cl)C#CC=C4C3O)c2c1| HBA: | 9 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.29 |
| AlogP: | 2.51 | Num_rotatable_bonds: | 4 |
| MolWt: | 536.92 | Num_heavy_atoms: | 38 |
| TPSA: | 131.75 | NumAromaticRings: | 2 |
