Glycoside
GD005329
Name:
NoneFormula:
C38H34O14SSmiles:
C=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OS(C)(=O)=O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1Aglycone:
C=CC1C2=CCOC(=O)C2=COC1O.COC(=O)c1ccccc1.CS(=O)(=O)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 6 |
| HBD: | 0 | FractionCSP3: | 0.26 |
| AlogP: | 3.91 | Num_rotatable_bonds: | 12 |
| MolWt: | 746.74 | Num_heavy_atoms: | 53 |
| TPSA: | 176.26 | 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 |
AD00013
Formula: CH4O3S
Smiles:
CS(=O)(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.5 | Num_rotatable_bonds: | 0 |
| MolWt: | 96.11 | Num_heavy_atoms: | 5 |
| TPSA: | 54.37 | NumAromaticRings: | 0 |
AD00479
Formula: C10H10O4
Smiles:
C=CC1C2=CCOC(=O)C2=COC1O| HBA: | 4 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.3 |
| AlogP: | 0.5 | Num_rotatable_bonds: | 1 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 55.76 | NumAromaticRings: | 0 |
AD00480
Formula: C8H8O2
Smiles:
COC(=O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 1.47 | Num_rotatable_bonds: | 1 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
