Glycoside
GD123653
Name:
NoneFormula:
C39H37O13N2Smiles:
Cc1cc(C)cc(C2=C3[NH+]=CC=C3CN2OC2C(Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)OC(COC(=O)CC(=O)O)C(O)C2(O)CO)c1Aglycone:
COC(=O)CC(=O)O.Cc1cc(C)cc(C2=C3[NH+]=CC=C3CN2O)c1.O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12Sugarmoiety:
OCC1(O)C(O)C(O)OC(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 7 |
| HBD: | 6 | FractionCSP3: | 0.28 |
| AlogP: | 1.06 | Num_rotatable_bonds: | 11 |
| MolWt: | 741.73 | Num_heavy_atoms: | 54 |
| TPSA: | 219.63 | NumAromaticRings: | 4 |
Unique Aglycone
AD04556
Formula: C15H10O4
Smiles:
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12| HBA: | 4 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 2.87 | Num_rotatable_bonds: | 1 |
| MolWt: | 254.24 | Num_heavy_atoms: | 19 |
| TPSA: | 70.67 | NumAromaticRings: | 3 |
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 |
AD46047
Formula: C14H15ON2
Smiles:
Cc1cc(C)cc(C2=C3[NH+]=CC=C3CN2O)c1| HBA: | 3 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.21 |
| AlogP: | 0.77 | Num_rotatable_bonds: | 1 |
| MolWt: | 227.29 | Num_heavy_atoms: | 17 |
| TPSA: | 37.44 | NumAromaticRings: | 1 |
