Glycoside
GD002841
Name:
NoneFormula:
C45H73O13N5Smiles:
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@H]([C@H](O[C@@H]2OC(C(=O)N[C@@H]3CCCCNC3=O)=C[C@H](O)[C@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=OAglycone:
CCCCCCCCCCCCCCCCCCCCCC(=O)O.NC(=O)COC1OC(C(=O)NC2CCCCNC2=O)=CC(O)C1O.O=c1cc[nH]c(=O)[nH]1Sugarmoiety:
COC1C(O)OC(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.78 |
| AlogP: | 3.8 | Num_rotatable_bonds: | 29 |
| MolWt: | 892.1 | Num_heavy_atoms: | 63 |
| 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 |
AD01638
Formula: C14H21O7N3
Smiles:
NC(=O)COC1OC(C(=O)NC2CCCCNC2=O)=CC(O)C1O| HBA: | 10 | RingCount: | 2 |
| HBD: | 6 | FractionCSP3: | 0.64 |
| AlogP: | -2.76 | Num_rotatable_bonds: | 5 |
| MolWt: | 343.34 | Num_heavy_atoms: | 24 |
| TPSA: | 160.21 | NumAromaticRings: | 0 |
AD02664
Formula: C22H44O2
Smiles:
CCCCCCCCCCCCCCCCCCCCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.95 |
| AlogP: | 7.89 | Num_rotatable_bonds: | 20 |
| MolWt: | 340.59 | Num_heavy_atoms: | 24 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
