Glycoside
GD138151
Name:
NoneFormula:
C39H41O21SSmiles:
O=C(O)CC(=S)OCC1OC(OC2=CC(O)=CC3OC(c4cc(O)c(O)c(O)c4)=C(OC4OC(COC(=O)C=Cc5ccc([OH2+])cc5)C(O)C(O)C4O)C=C23)C(O)C(O)C1OAglycone:
COC(=O)C=Cc1ccc([OH2+])cc1.COC(=S)CC(=O)O.OC1=CC2OC(c3cc(O)c(O)c(O)c3)=C(O)C=C2C(O)=C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 6 |
| HBD: | 13 | FractionCSP3: | 0.36 |
| AlogP: | -0.7 | Num_rotatable_bonds: | 13 |
| MolWt: | 877.8 | Num_heavy_atoms: | 61 |
| TPSA: | 344.18 | NumAromaticRings: | 2 |
Unique Aglycone
AD45076
Formula: C15H12O7
Smiles:
OC1=CC2OC(c3cc(O)c(O)c(O)c3)=C(O)C=C2C(O)=C1| HBA: | 7 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.07 |
| AlogP: | 2.25 | Num_rotatable_bonds: | 1 |
| MolWt: | 304.25 | Num_heavy_atoms: | 22 |
| TPSA: | 130.61 | NumAromaticRings: | 1 |
AD45655
Formula: C10H11O3
Smiles:
COC(=O)C=Cc1ccc([OH2+])cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.31 | Num_rotatable_bonds: | 2 |
| MolWt: | 179.19 | Num_heavy_atoms: | 13 |
| TPSA: | 49.2 | NumAromaticRings: | 1 |
AD55788
Formula: C4H6O3S
Smiles:
COC(=S)CC(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | 0.43 | Num_rotatable_bonds: | 2 |
| MolWt: | 134.16 | Num_heavy_atoms: | 8 |
| TPSA: | 46.53 | NumAromaticRings: | 0 |
