Glycoside
GD113971
Name:
NoneFormula:
C48H42O8N2SSmiles:
CS(=O)(=O)O[C@@H]1[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1OC(c1ccccc1)(c1ccccc1)c1ccccc1Aglycone:
COC(c1ccccc1)(c1ccccc1)c1ccccc1.CS(=O)(=O)O.O=c1cc[nH]c(=O)[nH]1.OC(c1ccccc1)(c1ccccc1)c1ccccc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 10 | RingCount: | 8 |
| HBD: | 1 | FractionCSP3: | 0.17 |
| AlogP: | 7.16 | Num_rotatable_bonds: | 14 |
| MolWt: | 806.94 | Num_heavy_atoms: | 59 |
| TPSA: | 125.92 | NumAromaticRings: | 7 |
Unique Aglycone
AD00013
Formula: CH4O3S
Smiles:
CS(=O)(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.5 | Num_rotatable_bonds: | 0 |
| MolWt: | 96.11 | Num_heavy_atoms: | 5 |
| TPSA: | 54.37 | NumAromaticRings: | 0 |
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 |
AD01054
Formula: C20H18O
Smiles:
COC(c1ccccc1)(c1ccccc1)c1ccccc1| HBA: | 1 | RingCount: | 3 |
| HBD: | 0 | FractionCSP3: | 0.1 |
| AlogP: | 4.62 | Num_rotatable_bonds: | 4 |
| MolWt: | 274.36 | Num_heavy_atoms: | 21 |
| TPSA: | 9.23 | NumAromaticRings: | 3 |
AD02784
Formula: C19H16O
Smiles:
OC(c1ccccc1)(c1ccccc1)c1ccccc1| HBA: | 1 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.05 |
| AlogP: | 3.97 | Num_rotatable_bonds: | 3 |
| MolWt: | 260.34 | Num_heavy_atoms: | 20 |
| TPSA: | 20.23 | NumAromaticRings: | 3 |
