Glycoside
GD140829
Name:
3-[(6-{[(3-carboxypropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-hydroxycyclohexyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-8-ylFormula:
C31H36O18Smiles:
O=C(O)CCC(=O)OCC1OC(OC2=Cc3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3[OH+]C2=C2C=C[C](O)C=C2)C(O)C(O)C1OAglycone:
COC(=O)CCC(=O)O.OC1=Cc2c(O)cc(O)cc2[OH+]C1=C1C=CC(O)C=C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.45 |
| AlogP: | -2.32 | Num_rotatable_bonds: | 10 |
| MolWt: | 696.61 | Num_heavy_atoms: | 49 |
| TPSA: | 295.39 | NumAromaticRings: | 1 |
Unique Aglycone
AD08961
Formula: C5H8O4
Smiles:
COC(=O)CCC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.6 |
| AlogP: | 0.02 | Num_rotatable_bonds: | 3 |
| MolWt: | 132.12 | Num_heavy_atoms: | 9 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD45378
Formula: C15H13O5
Smiles:
OC1=Cc2c(O)cc(O)cc2[OH+]C1=C1C=CC(O)C=C1| HBA: | 5 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.07 |
| AlogP: | 1.99 | Num_rotatable_bonds: | 0 |
| MolWt: | 273.26 | Num_heavy_atoms: | 20 |
| TPSA: | 93.72 | NumAromaticRings: | 1 |
