Glycoside
GD009101
Name:
NoneFormula:
C28H29O4N3S2Smiles:
S=c1[nH][nH]c(=S)n1[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1Aglycone:
COCc1ccccc1.OCc1ccccc1.OCc1ccccc1.S=c1[nH][nH]c(=S)[nH]1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 7 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.29 |
| AlogP: | 5.89 | Num_rotatable_bonds: | 11 |
| MolWt: | 535.69 | Num_heavy_atoms: | 37 |
| TPSA: | 73.43 | NumAromaticRings: | 4 |
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 |
AD07177
Formula: C2H3N3S2
Smiles:
S=c1[nH][nH]c(=S)[nH]1| HBA: | 3 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 1.13 | Num_rotatable_bonds: | 0 |
| MolWt: | 133.2 | Num_heavy_atoms: | 7 |
| TPSA: | 47.37 | NumAromaticRings: | 1 |
