Glycoside
GD138059
Name:
3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-5,6,7-trihydroxy-2-(3,4,5-trihydroxycyclohexyl)-decahydro-1-benzopyran-1-ium-8-ylFormula:
C24H24O16Smiles:
O=C(O)CC(=O)OCC1OC(OC2=C(c3cc(O)c(O)c(O)c3)[OH+][C]3C=C(O)C(O)=C(O)C3=C2)C(O)C(O)C1OAglycone:
COC(=O)CC(=O)O.OC1=CC2[OH+]C(c3cc(O)c(O)c(O)c3)=C(O)C=C2C(O)=C1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 11 | FractionCSP3: | 0.29 |
| AlogP: | -0.34 | Num_rotatable_bonds: | 7 |
| MolWt: | 568.44 | Num_heavy_atoms: | 40 |
| TPSA: | 276.93 | 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 |
AD50138
Formula: C15H13O8
Smiles:
OC1=CC2[OH+]C(c3cc(O)c(O)c(O)c3)=C(O)C=C2C(O)=C1O| HBA: | 8 | RingCount: | 3 |
| HBD: | 8 | FractionCSP3: | 0.07 |
| AlogP: | 1.65 | Num_rotatable_bonds: | 1 |
| MolWt: | 321.26 | Num_heavy_atoms: | 23 |
| TPSA: | 154.41 | NumAromaticRings: | 1 |
