Glycoside
GD134497
Name:
2-{[5-({3-[2-amino-5-(carbamoylamino)pentanamido]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-4-(5-iminopyrrolidine-2-amido)cyclohexyl carbamateFormula:
C30H52O18N8Smiles:
N=C(O)NCCCC(N)C(O)=NC1C(OC2C(CO)OC(OC3C(O)C(N=C(O)C4CCC(=N)N4)C(O)C(O)C3OC(=N)O)C(O)C2O)OC(CO)C(O)C1OAglycone:
N=C(O)NCCCC(N)C(=N)O.N=C1CCC(C(O)=NC2C(O)C(O)C(OC(=N)O)C(O)C2O)N1Sugarmoiety:
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 4 |
| HBD: | 20 | FractionCSP3: | 0.83 |
| AlogP: | -6.82 | Num_rotatable_bonds: | 15 |
| MolWt: | 812.78 | Num_heavy_atoms: | 56 |
| TPSA: | 455.49 | NumAromaticRings: | 0 |
Unique Aglycone
AD54406
Formula: C6H14O2N4
Smiles:
N=C(O)NCCCC(N)C(=N)O| HBA: | 6 | RingCount: | 0 |
| HBD: | 7 | FractionCSP3: | 0.67 |
| AlogP: | -0.29 | Num_rotatable_bonds: | 5 |
| MolWt: | 174.2 | Num_heavy_atoms: | 12 |
| TPSA: | 126.21 | NumAromaticRings: | 0 |
AD54407
Formula: C12H20O7N4
Smiles:
N=C1CCC(C(O)=NC2C(O)C(O)C(OC(=N)O)C(O)C2O)N1| HBA: | 11 | RingCount: | 2 |
| HBD: | 9 | FractionCSP3: | 0.75 |
| AlogP: | -2.62 | Num_rotatable_bonds: | 3 |
| MolWt: | 332.31 | Num_heavy_atoms: | 23 |
| TPSA: | 202.7 | NumAromaticRings: | 0 |
