Glycoside
GD023125
Name:
JACAGLABROSIDE BFormula:
C30H30O13Smiles:
O=C1C=CC(O)(CC(=O)OC[C@@H]2O[C@H](OC(=O)CC3(O)C=CC(=O)C=C3)[C@H](OC(=O)Cc3ccccc3)[C@H](O)[C@H]2O)C=C1Aglycone:
COC(=O)CC1(O)C=CC(=O)C=C1.O=C(O)Cc1ccccc1.O=C1C=CC(O)(CC(=O)O)C=C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.37 |
| AlogP: | -0.69 | Num_rotatable_bonds: | 10 |
| MolWt: | 598.56 | Num_heavy_atoms: | 43 |
| TPSA: | 203.19 | NumAromaticRings: | 1 |
Unique Aglycone
AD00909
Formula: C8H8O2
Smiles:
O=C(O)Cc1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 1.31 | Num_rotatable_bonds: | 2 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD08699
Formula: C9H10O4
Smiles:
COC(=O)CC1(O)C=CC(=O)C=C1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.33 |
| AlogP: | -0.02 | Num_rotatable_bonds: | 2 |
| MolWt: | 182.17 | Num_heavy_atoms: | 13 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD08700
Formula: C8H8O4
Smiles:
O=C1C=CC(O)(CC(=O)O)C=C1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.25 |
| AlogP: | -0.11 | Num_rotatable_bonds: | 2 |
| MolWt: | 168.15 | Num_heavy_atoms: | 12 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
