Glycoside
GD014692
Name:
NoneFormula:
C35H45O11N9SSmiles:
CSCC[C@H](NC(=O)NCCc1ccccc1)C(=O)N[C@H](CNC(=O)[C@H](N)Cc1ccc([N+](=O)[O-])cc1)C(=O)NC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1OAglycone:
CNC(=O)C(CNC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1)NC(=O)C(CCSC)NC(=O)NCCc1ccccc1.O=c1cc[nH]c(=O)[nH]1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 4 |
| HBD: | 10 | FractionCSP3: | 0.43 |
| AlogP: | -1.99 | Num_rotatable_bonds: | 19 |
| MolWt: | 799.86 | Num_heavy_atoms: | 56 |
| TPSA: | 302.14 | NumAromaticRings: | 3 |
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 |
AD10776
Formula: C27H37O6N7S
Smiles:
CNC(=O)C(CNC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1)NC(=O)C(CCSC)NC(=O)NCCc1ccccc1| HBA: | 13 | RingCount: | 2 |
| HBD: | 7 | FractionCSP3: | 0.41 |
| AlogP: | 0.48 | Num_rotatable_bonds: | 16 |
| MolWt: | 587.7 | Num_heavy_atoms: | 41 |
| TPSA: | 197.59 | NumAromaticRings: | 2 |
