Glycoside
GD011129
Name:
NoneFormula:
C28H29O5N3SSmiles:
O=c1[nH][nH]c(=S)n1[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1Aglycone:
COCc1ccccc1.O=c1[nH][nH]c(=S)[nH]1.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 8 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.29 |
| AlogP: | 4.52 | Num_rotatable_bonds: | 11 |
| MolWt: | 519.62 | Num_heavy_atoms: | 37 |
| TPSA: | 90.5 | 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 |
AD08530
Formula: C2H3ON3S
Smiles:
O=c1[nH][nH]c(=S)[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.24 | Num_rotatable_bonds: | 0 |
| MolWt: | 117.13 | Num_heavy_atoms: | 7 |
| TPSA: | 64.44 | NumAromaticRings: | 1 |
