Glycoside
GD029408
Name:
NoneFormula:
C43H37O9N2ClSmiles:
O=C(OC[C@@H]1O[C@H](n2cc(C(=O)NC3CCCCC3)c(=O)c3cc(Cl)ccc32)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1Aglycone:
COC(=O)c1ccccc1.O=C(NC1CCCCC1)c1c[nH]c2ccc(Cl)cc2c1=O.O=C(O)c1ccccc1.O=C(O)c1ccccc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 7 |
| HBD: | 1 | FractionCSP3: | 0.26 |
| AlogP: | 6.92 | Num_rotatable_bonds: | 10 |
| MolWt: | 749.22 | Num_heavy_atoms: | 54 |
| TPSA: | 139.23 | NumAromaticRings: | 5 |
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 |
AD19134
Formula: C17H17O2N2Cl
Smiles:
O=C(NC1CCCCC1)c1c[nH]c2ccc(Cl)cc2c1=O| HBA: | 4 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.38 |
| AlogP: | 3.24 | Num_rotatable_bonds: | 2 |
| MolWt: | 304.78 | Num_heavy_atoms: | 21 |
| TPSA: | 61.96 | NumAromaticRings: | 2 |
