Glycoside
GD037286
Name:
Mallophenol BFormula:
C26H34O12Smiles:
CC1=CC(=O)CC(C)(C)C1(O)C=CC(C)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1OAglycone:
CC1=CC(=O)CC(C)(C)C1(O)C=CC(C)O.COC(=O)c1cc(O)c(O)c(O)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.54 |
| AlogP: | 0.41 | Num_rotatable_bonds: | 7 |
| MolWt: | 538.55 | Num_heavy_atoms: | 38 |
| TPSA: | 203.44 | NumAromaticRings: | 1 |
Unique Aglycone
AD00121
Formula: C8H8O5
Smiles:
COC(=O)c1cc(O)c(O)c(O)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.12 |
| AlogP: | 0.59 | Num_rotatable_bonds: | 1 |
| MolWt: | 184.15 | Num_heavy_atoms: | 13 |
| TPSA: | 86.99 | NumAromaticRings: | 1 |
AD07665
Formula: C13H20O3
Smiles:
CC1=CC(=O)CC(C)(C)C1(O)C=CC(C)O| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.62 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 2 |
| MolWt: | 224.3 | Num_heavy_atoms: | 16 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
