Glycoside
GD005679
Name:
NoneFormula:
C44H45O8N3SSmiles:
COc1ccc(O[C@H]([C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OS(C)(=O)=O)[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1Aglycone:
CN(C)c1ncccn1.COc1ccccc1.COc1ccccc1.c1ccc(C(c2ccccc2)c2ccccc2)cc1Sugarmoiety:
COO.CS(=O)(=O)OC(COO)OC(O)OOOther Identifiers
Properties
| HBA: | 11 | RingCount: | 6 |
| HBD: | 0 | FractionCSP3: | 0.23 |
| AlogP: | 7.48 | Num_rotatable_bonds: | 18 |
| MolWt: | 775.92 | Num_heavy_atoms: | 56 |
| TPSA: | 118.54 | NumAromaticRings: | 6 |
Unique Aglycone
AD00247
Formula: C7H8O
Smiles:
COc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.14 |
| AlogP: | 1.7 | Num_rotatable_bonds: | 1 |
| MolWt: | 108.14 | Num_heavy_atoms: | 8 |
| TPSA: | 9.23 | NumAromaticRings: | 1 |
AD00424
Formula: C19H16
Smiles:
c1ccc(C(c2ccccc2)c2ccccc2)cc1| HBA: | 0 | RingCount: | 3 |
| HBD: | 0 | FractionCSP3: | 0.05 |
| AlogP: | 4.87 | Num_rotatable_bonds: | 3 |
| MolWt: | 244.34 | Num_heavy_atoms: | 19 |
| TPSA: | 0.0 | NumAromaticRings: | 3 |
AD00806
Formula: C6H9N3
Smiles:
CN(C)c1ncccn1| HBA: | 3 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.33 |
| AlogP: | 0.54 | Num_rotatable_bonds: | 1 |
| MolWt: | 123.16 | Num_heavy_atoms: | 9 |
| TPSA: | 29.02 | NumAromaticRings: | 1 |
