Glycoside
GD131067
Name:
6-[(2-{4-[(6-{[(3-carboxypropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acidFormula:
C31H32O19Smiles:
O=C(O)CCC(=O)OCC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(C(=O)O)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1OAglycone:
COC(=O)CCC(=O)O.O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12Sugarmoiety:
O=C(O)C1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.42 |
| AlogP: | -1.97 | Num_rotatable_bonds: | 11 |
| MolWt: | 708.58 | Num_heavy_atoms: | 50 |
| TPSA: | 309.64 | 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 |
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 |
