Glycoside
GD005221
Name:
NoneFormula:
C45H34O7N8SSmiles:
O=C(OCC1OC(n2nc(Cn3nnc(-c4cccnc4)n3)n(-c3cccc4ccccc34)c2=S)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1Aglycone:
COC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.S=c1[nH]nc(Cn2nnc(-c3cccnc3)n2)n1-c1cccc2ccccc12Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 9 |
| HBD: | 0 | FractionCSP3: | 0.13 |
| AlogP: | 6.86 | Num_rotatable_bonds: | 12 |
| MolWt: | 830.88 | Num_heavy_atoms: | 61 |
| TPSA: | 167.37 | NumAromaticRings: | 8 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD00480
Formula: C8H8O2
Smiles:
COC(=O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 1.47 | Num_rotatable_bonds: | 1 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
AD04464
Formula: C19H14N8S
Smiles:
S=c1[nH]nc(Cn2nnc(-c3cccnc3)n2)n1-c1cccc2ccccc12| HBA: | 8 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.05 |
| AlogP: | 3.18 | Num_rotatable_bonds: | 4 |
| MolWt: | 386.44 | Num_heavy_atoms: | 28 |
| TPSA: | 90.1 | NumAromaticRings: | 5 |
