Glycoside
GD006303
Name:
NoneFormula:
C54H89O20N5Smiles:
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H](COC(=O)CCC(=O)OC[C@@H]2O[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H]1OC(=O)CCCCCCCCCCCCCAglycone:
CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)O.COC(=O)CCC(=O)OC.Nc1nc2c(c(=O)[nH]1)N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OCC1OC(OC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.83 |
| AlogP: | 3.32 | Num_rotatable_bonds: | 37 |
| MolWt: | 1128.32 | Num_heavy_atoms: | 79 |
| TPSA: | 373.32 | NumAromaticRings: | 2 |
Unique Aglycone
AD00207
Formula: C5H4ON5
Smiles:
Nc1nc2c(c(=O)[nH]1)N=C[N]2| HBA: | 6 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.74 | Num_rotatable_bonds: | 0 |
| MolWt: | 150.12 | Num_heavy_atoms: | 11 |
| TPSA: | 98.23 | NumAromaticRings: | 1 |
AD05231
Formula: C14H28O2
Smiles:
CCCCCCCCCCCCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.93 |
| AlogP: | 4.77 | Num_rotatable_bonds: | 12 |
| MolWt: | 228.38 | Num_heavy_atoms: | 16 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD05232
Formula: C6H10O4
Smiles:
COC(=O)CCC(=O)OC| HBA: | 4 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.11 | Num_rotatable_bonds: | 3 |
| MolWt: | 146.14 | Num_heavy_atoms: | 10 |
| TPSA: | 52.6 | NumAromaticRings: | 0 |
