Glycoside
GD003657
Name:
NoneFormula:
C31H44O12N4Smiles:
CCCCCCCCc1ccc(C(=O)N[C@H](C(=O)O)[C@H](O[C@@H]2O[C@H](CN)[C@H](O)[C@H]2O)[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@H]2O)cc1Aglycone:
CCCCCCCCc1ccc(C(=O)NC(CO)C(=O)O)cc1.O=c1cc[nH]c(=O)[nH]1Sugarmoiety:
NCC1OC(OOC2OC(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.61 |
| AlogP: | -1.27 | Num_rotatable_bonds: | 16 |
| MolWt: | 664.71 | Num_heavy_atoms: | 47 |
| TPSA: | 255.89 | NumAromaticRings: | 2 |
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 |
AD03295
Formula: C18H27O4N
Smiles:
CCCCCCCCc1ccc(C(=O)NC(CO)C(=O)O)cc1| HBA: | 5 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.56 |
| AlogP: | 2.76 | Num_rotatable_bonds: | 11 |
| MolWt: | 321.42 | Num_heavy_atoms: | 23 |
| TPSA: | 86.63 | NumAromaticRings: | 1 |
