Glycoside
GD157508
Name:
6-SinapoylglucorapheninFormula:
C23H31O13NS3Smiles:
COc1cc(C=CC(=O)OCC2OC(SC(CCC=CS(C)=O)=NS(=O)(=O)O)C(O)C(O)C2O)cc(OC)c1OAglycone:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1.CS(=O)C=CCCC(S)=NS(=O)(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 2 |
| HBD: | 5 | FractionCSP3: | 0.48 |
| AlogP: | 0.38 | Num_rotatable_bonds: | 12 |
| MolWt: | 625.7 | Num_heavy_atoms: | 40 |
| TPSA: | 218.71 | NumAromaticRings: | 1 |
Unique Aglycone
AD03982
Formula: C12H14O5
Smiles:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 4 |
| MolWt: | 238.24 | Num_heavy_atoms: | 17 |
| TPSA: | 64.99 | NumAromaticRings: | 1 |
AD51185
Formula: C6H11O4NS3
Smiles:
CS(=O)C=CCCC(S)=NS(=O)(=O)O| HBA: | 5 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | 0.79 | Num_rotatable_bonds: | 5 |
| MolWt: | 257.36 | Num_heavy_atoms: | 14 |
| TPSA: | 83.8 | NumAromaticRings: | 0 |
