Glycoside
GD142358
Name:
1-{3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-2-yl}-4-hydroxy-3-methoxycyclohexylFormula:
C31H36O18Smiles:
COc1cc(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C=C3[C](C=CC=C3OC3OC(CO)C(O)C(O)C3O)[OH+]2)ccc1OAglycone:
COC(=O)CC(=O)O.COc1cc(C2=C(O)C=C3C(O)=CC=CC3[OH+]2)ccc1OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.45 |
| AlogP: | -2.25 | Num_rotatable_bonds: | 11 |
| MolWt: | 696.61 | Num_heavy_atoms: | 49 |
| TPSA: | 284.39 | NumAromaticRings: | 1 |
Unique Aglycone
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD57291
Formula: C16H15O5
Smiles:
COc1cc(C2=C(O)C=C3C(O)=CC=CC3[OH+]2)ccc1O| HBA: | 5 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.12 |
| AlogP: | 2.48 | Num_rotatable_bonds: | 2 |
| MolWt: | 287.29 | Num_heavy_atoms: | 21 |
| TPSA: | 82.72 | NumAromaticRings: | 1 |
