Glycoside
GD037123
Name:
NoneFormula:
C43H43O5N3SSmiles:
Cc1ccc(-c2n[nH]c(=S)n2[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@H]2OCc2ccccc2)cc1Aglycone:
COCc1ccccc1.Cc1ccc(-c2n[nH]c(=S)[nH]2)cc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
OCC1OOC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 8 | RingCount: | 7 |
| HBD: | 1 | FractionCSP3: | 0.26 |
| AlogP: | 8.79 | Num_rotatable_bonds: | 15 |
| MolWt: | 713.9 | Num_heavy_atoms: | 52 |
| TPSA: | 79.76 | NumAromaticRings: | 6 |
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 |
AD23409
Formula: C9H9N3S
Smiles:
Cc1ccc(-c2n[nH]c(=S)[nH]2)cc1| HBA: | 3 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.11 |
| AlogP: | 2.44 | Num_rotatable_bonds: | 1 |
| MolWt: | 191.26 | Num_heavy_atoms: | 13 |
| TPSA: | 44.47 | NumAromaticRings: | 2 |
