Glycoside
GD003753
Name:
NoneFormula:
C96H99O42N2F17S4Smiles:
COc1ccc(O[C@@H]2O[C@H](COC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O[C@@H]3O[C@H](CO[SH+]([O-])(O)O)[C@H](O[SH+]([O-])(O)O)[C@H](O[C@@H]4O[C@H](COC(=O)C(C)(C)C)[C@H](O[C@@H]5O[C@H](CO[SH+]([O-])(O)O)[C@H](O[SH+]([O-])(O)O)[C@H](OC(=O)CCC(C)=O)[C@H]5N5C(=O)c6ccccc6C5=O)[C@H](OCc5ccccc5)[C@H]4OC(=O)c4ccccc4)[C@H]3N3C(=O)c4ccccc4C3=O)[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1Aglycone:
CC(=O)CCC(=O)O.COC(=O)C(C)(C)C.COC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CO[SH+]([O-])(O)O.CO[SH+]([O-])(O)O.COc1ccc(O)cc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C1NC(=O)c2ccccc21.O=C1NC(=O)c2ccccc21.OCc1ccccc1.OCc1ccccc1.[O-][SH+](O)(O)O.[O-][SH+](O)(O)OSugarmoiety:
OCC1OC(OC2C(O)OC(OC3OC(O)OC(OC4C(O)OC(O)C(O)C4O)C3O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 44 | RingCount: | 13 |
| HBD: | 8 | FractionCSP3: | 0.46 |
| AlogP: | 11.6 | Num_rotatable_bonds: | 48 |
| MolWt: | 2404.05 | Num_heavy_atoms: | 161 |
| TPSA: | 615.86 | NumAromaticRings: | 7 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD00044
Formula: C7H8O
Smiles:
OCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 1 |
| MolWt: | 108.14 | Num_heavy_atoms: | 8 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
AD01111
Formula: C7H8O2
Smiles:
COc1ccc(O)cc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.4 | Num_rotatable_bonds: | 1 |
| MolWt: | 124.14 | Num_heavy_atoms: | 9 |
| TPSA: | 29.46 | NumAromaticRings: | 1 |
AD03093
Formula: C6H12O2
Smiles:
COC(=O)C(C)(C)C| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.83 |
| AlogP: | 1.21 | Num_rotatable_bonds: | 0 |
| MolWt: | 116.16 | Num_heavy_atoms: | 8 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD03365
Formula: C5H8O3
Smiles:
CC(=O)CCC(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.6 |
| AlogP: | 0.44 | Num_rotatable_bonds: | 3 |
| MolWt: | 116.12 | Num_heavy_atoms: | 8 |
| TPSA: | 54.37 | NumAromaticRings: | 0 |
AD03366
Formula: C12H7O2F17
Smiles:
COC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.92 |
| AlogP: | 5.95 | Num_rotatable_bonds: | 9 |
| MolWt: | 506.15 | Num_heavy_atoms: | 31 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD03367
Formula: CH6O4S
Smiles:
CO[SH+]([O-])(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.49 | Num_rotatable_bonds: | 1 |
| MolWt: | 114.12 | Num_heavy_atoms: | 6 |
| TPSA: | 72.75 | NumAromaticRings: | 0 |
AD03368
Formula: C8H5O2N
Smiles:
O=C1NC(=O)c2ccccc21| HBA: | 3 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 0.57 | Num_rotatable_bonds: | 0 |
| MolWt: | 147.13 | Num_heavy_atoms: | 11 |
| TPSA: | 46.17 | NumAromaticRings: | 1 |
AD03369
Formula: H4O4S
Smiles:
[O-][SH+](O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.58 | Num_rotatable_bonds: | 0 |
| MolWt: | 100.09 | Num_heavy_atoms: | 5 |
| TPSA: | 83.75 | NumAromaticRings: | 0 |
