Glycoside
GD108173
Name:
NoneFormula:
C33H30O10N4Smiles:
O=C(OC[C@H]1O[C@@H](n2nc(N3CCOCC3)c(=O)[nH]c2=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1Aglycone:
COC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=c1[nH]nc(N2CCOCC2)c(=O)[nH]1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 6 |
| HBD: | 1 | FractionCSP3: | 0.27 |
| AlogP: | 1.97 | Num_rotatable_bonds: | 9 |
| MolWt: | 642.62 | Num_heavy_atoms: | 47 |
| TPSA: | 168.35 | NumAromaticRings: | 4 |
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 |
AD44415
Formula: C7H10O3N4
Smiles:
O=c1[nH]nc(N2CCOCC2)c(=O)[nH]1| HBA: | 7 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.57 |
| AlogP: | -1.71 | Num_rotatable_bonds: | 1 |
| MolWt: | 198.18 | Num_heavy_atoms: | 14 |
| TPSA: | 91.08 | NumAromaticRings: | 1 |
