Glycoside
GD143508
Name:
2-({[5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]pentadecanoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acidFormula:
C43H69O21N5SSmiles:
CCCCCCCCCCCCC(CC(=O)OC1CN(C)C(C(OC2OC(CN)C(O)C2OS(=O)(=O)O)C2OC(n3ccc(O)nc3=O)C(O)C2O)C(=O)N(C)C1C(=O)O)OC(=O)CC(C)CC(=O)OAglycone:
CCCCCCCCCCCCC(CC(=O)OC1CN(C)C(CO)C(=O)N(C)C1C(=O)O)OC(=O)CC(C)CC(=O)O.O=S(=O)(O)O.O=c1nc(O)cc[nH]1Sugarmoiety:
NCC1OC(OOC2OC(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.79 |
| AlogP: | -0.56 | Num_rotatable_bonds: | 28 |
| MolWt: | 1024.11 | Num_heavy_atoms: | 70 |
| TPSA: | 383.87 | NumAromaticRings: | 1 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD15478
Formula: C4H4O2N2
Smiles:
O=c1nc(O)cc[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.52 | Num_rotatable_bonds: | 0 |
| MolWt: | 112.09 | Num_heavy_atoms: | 8 |
| TPSA: | 65.98 | NumAromaticRings: | 1 |
AD21227
Formula: C30H52O10N2
Smiles:
CCCCCCCCCCCCC(CC(=O)OC1CN(C)C(CO)C(=O)N(C)C1C(=O)O)OC(=O)CC(C)CC(=O)O| HBA: | 12 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.83 |
| AlogP: | 3.23 | Num_rotatable_bonds: | 21 |
| MolWt: | 600.75 | Num_heavy_atoms: | 42 |
| TPSA: | 170.98 | NumAromaticRings: | 0 |
