Glycoside
GD149598
Name:
3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxycyclohexyl)-5,6,7-trihydroxy-decahydro-1-benzopyran-1-ium-4-ylFormula:
C24H24O15Smiles:
O=C(O)CC(=O)OCC1OC(OC2=C(c3ccc(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(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 4 |
| HBD: | 10 | FractionCSP3: | 0.29 |
| AlogP: | -0.04 | Num_rotatable_bonds: | 7 |
| MolWt: | 552.44 | Num_heavy_atoms: | 39 |
| TPSA: | 256.7 | 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 |
AD59807
Formula: C15H13O7
Smiles:
OC1=CC2[OH+]C(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.07 |
| AlogP: | 1.94 | Num_rotatable_bonds: | 1 |
| MolWt: | 305.26 | Num_heavy_atoms: | 22 |
| TPSA: | 134.18 | NumAromaticRings: | 1 |
