Glycoside
GD111607
Name:
NoneFormula:
C27H26O8N2SSmiles:
CC(=O)O[C@@H]1[C@H](OC(=O)c2ccc(C)cc2)[C@@H](COC(=O)c2ccc(C)cc2)O[C@H]1n1ccc(=O)[nH]c1=SAglycone:
COC(=O)c1ccc(C)cc1.Cc1ccc(C(=O)O)cc1.O=c1cc[nH]c(=S)[nH]1Sugarmoiety:
CC(=O)OC1OC(CO)OC1OOther Identifiers
Properties
| HBA: | 10 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.3 |
| AlogP: | 3.43 | Num_rotatable_bonds: | 7 |
| MolWt: | 538.58 | Num_heavy_atoms: | 38 |
| TPSA: | 125.92 | NumAromaticRings: | 3 |
Unique Aglycone
AD00306
Formula: C4H4ON2S
Smiles:
O=c1cc[nH]c(=S)[nH]1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 0.43 | Num_rotatable_bonds: | 0 |
| MolWt: | 128.16 | Num_heavy_atoms: | 8 |
| TPSA: | 48.65 | NumAromaticRings: | 1 |
AD00492
Formula: C8H8O2
Smiles:
Cc1ccc(C(=O)O)cc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 1.69 | Num_rotatable_bonds: | 1 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD04171
Formula: C9H10O2
Smiles:
COC(=O)c1ccc(C)cc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.22 |
| AlogP: | 1.78 | Num_rotatable_bonds: | 1 |
| MolWt: | 150.18 | Num_heavy_atoms: | 11 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
