Glycoside
GD008224
Name:
NoneFormula:
C47H51O15N3SSmiles:
CC1(C)O[C@@H]2[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H](COS(=O)(=O)NC(=O)O[C@@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H]2O1Aglycone:
CC1(C)OC2C(COS(=O)(=O)NC(=O)O)OC(n3ccc(=O)[nH]c3=O)C2O1.COCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 8 |
| HBD: | 2 | FractionCSP3: | 0.38 |
| AlogP: | 4.64 | Num_rotatable_bonds: | 19 |
| MolWt: | 930.0 | Num_heavy_atoms: | 66 |
| 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 |
AD06594
Formula: C13H17O10N3S
Smiles:
CC1(C)OC2C(COS(=O)(=O)NC(=O)O)OC(n3ccc(=O)[nH]c3=O)C2O1| HBA: | 13 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.62 |
| AlogP: | -1.52 | Num_rotatable_bonds: | 5 |
| MolWt: | 407.36 | Num_heavy_atoms: | 27 |
| TPSA: | 175.25 | NumAromaticRings: | 1 |
