Glycoside
GD124642
Name:
1-{3-[(6-{[(2-carboxyacetyl)oxy]methyl}-4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-2-yl}-3,4-dihydroxycyclohexylFormula:
C35H42O23Smiles:
O=C(O)CC(=O)OCC1OC(OC2=C(c3ccc(O)c(O)c3)[OH+]C3=CC(OC4OC(CO)C(O)C(O)C4O)=C[C](O)C3=C2)C(OC2OCC(O)C(O)C2O)C(O)C1OAglycone:
COC(=O)CC(=O)O.OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1Sugarmoiety:
OC1COC(OC2C(O)OC(O)C(O)C2O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 6 |
| HBD: | 14 | FractionCSP3: | 0.51 |
| AlogP: | -4.39 | Num_rotatable_bonds: | 12 |
| MolWt: | 830.7 | Num_heavy_atoms: | 58 |
| TPSA: | 374.54 | 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 |
AD45227
Formula: C15H13O6
Smiles:
OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1| HBA: | 6 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.07 |
| AlogP: | 2.06 | Num_rotatable_bonds: | 1 |
| MolWt: | 289.26 | Num_heavy_atoms: | 21 |
| TPSA: | 113.95 | NumAromaticRings: | 1 |
