Glycoside
GD016935
Name:
NoneFormula:
C35H53O13N5Smiles:
CCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@H]([C@H](CC(N)=O)O[C@@H]2OC(C(=O)N[C@@H]3CCC[C@H](C)NC3=O)=C[C@H](O)[C@H]2O)O[C@H]1n1ccc(=O)[nH]c1=OAglycone:
CC1CCCC(NC(=O)C2=CC(O)C(O)C(OCCC(N)=O)O2)C(=O)N1.CCCCCCCCCC(=O)O.O=c1cc[nH]c(=O)[nH]1Sugarmoiety:
COC1C(O)OC(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.71 |
| AlogP: | -0.1 | Num_rotatable_bonds: | 18 |
| MolWt: | 751.83 | Num_heavy_atoms: | 53 |
| TPSA: | 259.83 | NumAromaticRings: | 1 |
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 |
AD01332
Formula: C10H20O2
Smiles:
CCCCCCCCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.9 |
| AlogP: | 3.21 | Num_rotatable_bonds: | 8 |
| MolWt: | 172.27 | Num_heavy_atoms: | 12 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD12139
Formula: C16H25O7N3
Smiles:
CC1CCCC(NC(=O)C2=CC(O)C(O)C(OCCC(N)=O)O2)C(=O)N1| HBA: | 10 | RingCount: | 2 |
| HBD: | 6 | FractionCSP3: | 0.69 |
| AlogP: | -1.99 | Num_rotatable_bonds: | 6 |
| MolWt: | 371.39 | Num_heavy_atoms: | 26 |
| TPSA: | 160.21 | NumAromaticRings: | 0 |
