Glycoside
GD151226
Name:
Watterose EFormula:
C54H64O30Smiles:
COc1cc(C=CC(=O)OC2C(COC(C)=O)OC(OC3(COC(=O)C=Cc4ccc(O)c(O)c4)OC(CO)C(O)C3OC(=O)c3ccccc3)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(COC(C)=O)C(O)C(O)C2O)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)c(O)c1.COC(C)=O.COC(C)=O.COc1cc(C=CC(=O)O)ccc1O.O=C(O)c1ccccc1Sugarmoiety:
OCC1OC(OC2C(OC3(O)OC(CO)C(O)C3O)OC(O)C(O)C2OC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 30 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.5 |
| AlogP: | -3.09 | Num_rotatable_bonds: | 22 |
| MolWt: | 1193.08 | Num_heavy_atoms: | 84 |
| TPSA: | 448.1 | NumAromaticRings: | 3 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD00175
Formula: C10H10O4
Smiles:
COc1cc(C=CC(=O)O)ccc1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 3 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD03431
Formula: C10H10O4
Smiles:
COC(=O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.28 | Num_rotatable_bonds: | 2 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
