Glycoside
GD130307
Name:
5-({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acidFormula:
C32H36O18Smiles:
CC(O)(CC(=O)O)CC(=O)OCC1OC(c2c(O)c(C3OCC(O)C(O)C3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)C(O)C(O)C1OAglycone:
COC(=O)CC(C)(O)CC(=O)O.O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12Sugarmoiety:
OC1COC(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.47 |
| AlogP: | -1.59 | Num_rotatable_bonds: | 9 |
| MolWt: | 708.62 | Num_heavy_atoms: | 50 |
| TPSA: | 314.57 | NumAromaticRings: | 3 |
Unique Aglycone
AD00529
Formula: C15H10O5
Smiles:
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12| HBA: | 5 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 2.58 | Num_rotatable_bonds: | 1 |
| MolWt: | 270.24 | Num_heavy_atoms: | 20 |
| TPSA: | 90.9 | NumAromaticRings: | 3 |
AD01854
Formula: C7H12O5
Smiles:
COC(=O)CC(C)(O)CC(=O)O| HBA: | 5 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.71 |
| AlogP: | -0.22 | Num_rotatable_bonds: | 4 |
| MolWt: | 176.17 | Num_heavy_atoms: | 12 |
| TPSA: | 83.83 | NumAromaticRings: | 0 |
