Glycoside
GD012214
Name:
NoneFormula:
C50H59O15N3SSmiles:
CC(C)O[C@@H]1[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H](COS(=O)(=O)NC(=O)O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]1OC(C)CAglycone:
COCc1ccccc1.COS(=O)(=O)NC(=O)O.O=c1cc[nH]c(=O)[nH]1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
CC(C)OC1C(O)OC(O)C1OC(C)C.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 7 |
| HBD: | 2 | FractionCSP3: | 0.42 |
| AlogP: | 5.71 | Num_rotatable_bonds: | 23 |
| MolWt: | 974.1 | Num_heavy_atoms: | 69 |
| TPSA: | 210.4 | NumAromaticRings: | 5 |
Unique Aglycone
AD00042
Formula: C8H10O
Smiles:
COCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.25 |
| AlogP: | 1.83 | Num_rotatable_bonds: | 2 |
| MolWt: | 122.17 | Num_heavy_atoms: | 9 |
| TPSA: | 9.23 | 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 |
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 |
AD06710
Formula: C2H5O5NS
Smiles:
COS(=O)(=O)NC(=O)O| HBA: | 6 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.5 |
| AlogP: | -0.85 | Num_rotatable_bonds: | 2 |
| MolWt: | 155.13 | Num_heavy_atoms: | 9 |
| TPSA: | 92.7 | NumAromaticRings: | 0 |
