Glycoside
GD017232
Name:
NoneFormula:
C42H34O8N8SSmiles:
COc1ccc(-n2c(Cn3nnc(-c4cccnc4)n3)nn(C3OC(COC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)c2=S)cc1Aglycone:
COC(=O)c1ccccc1.COc1ccc(-n2c(Cn3nnc(-c4cccnc4)n3)n[nH]c2=S)cc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 8 |
| HBD: | 0 | FractionCSP3: | 0.17 |
| AlogP: | 5.71 | Num_rotatable_bonds: | 13 |
| MolWt: | 810.85 | Num_heavy_atoms: | 59 |
| TPSA: | 176.6 | NumAromaticRings: | 7 |
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 |
AD12322
Formula: C16H14ON8S
Smiles:
COc1ccc(-n2c(Cn3nnc(-c4cccnc4)n3)n[nH]c2=S)cc1| HBA: | 9 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 2.04 | Num_rotatable_bonds: | 5 |
| MolWt: | 366.41 | Num_heavy_atoms: | 26 |
| TPSA: | 99.33 | NumAromaticRings: | 4 |
