Glycoside
GD138107
Name:
3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxy-5-methoxycyclohexyl)-5,7-dihydroxy-decahydro-1-benzopyran-1-ium-8-ylFormula:
C25H26O15Smiles:
COc1cc(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C=C3[C](O)C=C(O)C=C3[OH+]2)cc(O)c1OAglycone:
COC(=O)CC(=O)O.COc1cc(C2=C(O)C=C3C(=CC(O)=CC3O)[OH+]2)cc(O)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.32 |
| AlogP: | -0.11 | Num_rotatable_bonds: | 8 |
| MolWt: | 566.47 | Num_heavy_atoms: | 40 |
| TPSA: | 245.7 | 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 |
AD47502
Formula: C16H15O7
Smiles:
COc1cc(C2=C(O)C=C3C(=CC(O)=CC3O)[OH+]2)cc(O)c1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.12 |
| AlogP: | 2.07 | Num_rotatable_bonds: | 2 |
| MolWt: | 319.29 | Num_heavy_atoms: | 23 |
| TPSA: | 123.18 | NumAromaticRings: | 1 |
