Glycoside
GD140025
Name:
Glysperin BFormula:
C40H66O18N6Smiles:
C=C1OC(OC2C(CO)OC(Oc3ccc(C(=O)NCCCNCCCCN)cc3)C2O)C(O)C(OC2OC(CO)C(OC3OC(C)C(N)C(O)C3N=C(O)C(C)N)C(O)C2O)C1OAglycone:
C=C1OC(O)C(O)C(O)C1O.CC(N)C(O)=NC1C(O)OC(C)C(N)C1O.NCCCCNCCCNC(=O)c1ccc(O)cc1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 5 |
| HBD: | 17 | FractionCSP3: | 0.75 |
| AlogP: | -5.12 | Num_rotatable_bonds: | 21 |
| MolWt: | 918.99 | Num_heavy_atoms: | 64 |
| TPSA: | 387.46 | NumAromaticRings: | 1 |
Unique Aglycone
AD46250
Formula: C9H19O4N3
Smiles:
CC(N)C(O)=NC1C(O)OC(C)C(N)C1O| HBA: | 7 | RingCount: | 1 |
| HBD: | 7 | FractionCSP3: | 0.89 |
| AlogP: | -1.92 | Num_rotatable_bonds: | 2 |
| MolWt: | 233.27 | Num_heavy_atoms: | 16 |
| TPSA: | 134.32 | NumAromaticRings: | 0 |
AD46251
Formula: C14H23O2N3
Smiles:
NCCCCNCCCNC(=O)c1ccc(O)cc1| HBA: | 5 | RingCount: | 1 |
| HBD: | 5 | FractionCSP3: | 0.5 |
| AlogP: | 0.84 | Num_rotatable_bonds: | 9 |
| MolWt: | 265.36 | Num_heavy_atoms: | 19 |
| TPSA: | 87.38 | NumAromaticRings: | 1 |
AD56456
Formula: C6H10O5
Smiles:
C=C1OC(O)C(O)C(O)C1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.67 |
| AlogP: | -2.07 | Num_rotatable_bonds: | 0 |
| MolWt: | 162.14 | Num_heavy_atoms: | 11 |
| TPSA: | 90.15 | NumAromaticRings: | 0 |
