Glycoside
GD139659
Name:
4-{[6-({2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-oxobutanoic acidFormula:
C31H34O18Smiles:
O=C(O)CCC(=O)OCC1OC(OC2C(c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)OC(CO)C(O)C2O)C(O)C(O)C1OAglycone:
COC(=O)CCC(=O)O.O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12Sugarmoiety:
OCC1OC(O)C(OC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.45 |
| AlogP: | -1.67 | Num_rotatable_bonds: | 10 |
| MolWt: | 694.6 | Num_heavy_atoms: | 49 |
| TPSA: | 303.57 | 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 |
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 |
