Glycoside
GD031727
Name:
NoneFormula:
C42H41O5N3SSmiles:
S=c1[nH]nc(-c2ccccc2)n1[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1OCc1ccccc1Aglycone:
COCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1.S=c1[nH]nc(-c2ccccc2)[nH]1Sugarmoiety:
OCC1OOC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 8 | RingCount: | 7 |
| HBD: | 1 | FractionCSP3: | 0.24 |
| AlogP: | 8.48 | Num_rotatable_bonds: | 15 |
| MolWt: | 699.87 | Num_heavy_atoms: | 51 |
| 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 |
AD20421
Formula: C8H7N3S
Smiles:
S=c1[nH]nc(-c2ccccc2)[nH]1| HBA: | 3 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 2.13 | Num_rotatable_bonds: | 1 |
| MolWt: | 177.23 | Num_heavy_atoms: | 12 |
| TPSA: | 44.47 | NumAromaticRings: | 2 |
