Glycoside
GD036505
Name:
NoneFormula:
C36H42O12N5F3Smiles:
CO[C@H]1[C@H](O)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H]1[C@H](O[C@@H]1OC(CNCc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)=C[C@H](O)[C@H]1O)C(N)=OAglycone:
NC(=O)COC1OC(CNCc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)=CC(O)C1O.O=c1cc[nH]c(=O)[nH]1Sugarmoiety:
COC1C(O)OC(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.47 |
| AlogP: | 0.38 | Num_rotatable_bonds: | 14 |
| MolWt: | 793.75 | Num_heavy_atoms: | 56 |
| TPSA: | 229.29 | NumAromaticRings: | 3 |
Unique Aglycone
AD00106
Formula: C4H4O2N2
Smiles:
O=c1cc[nH]c(=O)[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.94 | Num_rotatable_bonds: | 0 |
| MolWt: | 112.09 | Num_heavy_atoms: | 8 |
| TPSA: | 65.72 | NumAromaticRings: | 1 |
AD23013
Formula: C27H32O7N3F3
Smiles:
NC(=O)COC1OC(CNCc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)=CC(O)C1O| HBA: | 10 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.44 |
| AlogP: | 2.19 | Num_rotatable_bonds: | 11 |
| MolWt: | 567.56 | Num_heavy_atoms: | 40 |
| TPSA: | 135.74 | NumAromaticRings: | 2 |
