Glycoside
GD017015
Name:
[2-[(2S,3R,4S,5S,6R)-3-Benzoyloxy-4,5-Dihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-5-Hydroxyphenyl]Methyl (1R,2R,6R)-1,2,6-Trihydroxy-5-Oxocyclohex-3-Ene-1-CarboxylateFormula:
C27H28O14Smiles:
O=C(O[C@@H]1[C@H](Oc2ccc(O)cc2COC(=O)[C@@]2(O)[C@H](O)C(=O)C=C[C@H]2O)O[C@H](CO)[C@H](O)[C@H]1O)c1ccccc1Aglycone:
O=C(O)c1ccccc1.O=C1C=CC(O)C(O)(C(=O)OCc2cc(O)ccc2O)C1OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.37 |
| AlogP: | -1.93 | Num_rotatable_bonds: | 8 |
| MolWt: | 576.51 | Num_heavy_atoms: | 41 |
| TPSA: | 229.74 | NumAromaticRings: | 2 |
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 |
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 |
