Glycoside
GD024148
Name:
XYLOSMINFormula:
C34H32O15Smiles:
O=C(OC[C@@H]1O[C@H](Oc2ccc(O)cc2COC(=O)[C@@]2(O)[C@H](O)C(=O)C=C[C@H]2O)[C@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1O)c1ccccc1Aglycone:
COC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C1C=CC(O)C(O)(C(=O)OCc2cc(O)ccc2O)C1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.29 |
| AlogP: | -0.06 | Num_rotatable_bonds: | 10 |
| MolWt: | 680.62 | Num_heavy_atoms: | 49 |
| TPSA: | 235.81 | 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 |
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 |
AD09304
Formula: C14H14O8
Smiles:
O=C1C=CC(O)C(O)(C(=O)OCc2cc(O)ccc2O)C1O| HBA: | 8 | RingCount: | 2 |
| HBD: | 5 | FractionCSP3: | 0.29 |
| AlogP: | -1.27 | Num_rotatable_bonds: | 3 |
| MolWt: | 310.26 | Num_heavy_atoms: | 22 |
| TPSA: | 144.52 | NumAromaticRings: | 1 |
