Glycoside
GD136369
Name:
NoneFormula:
C42H45O13N4Smiles:
COc1c2ccc3c1OC1c4c(CN5C=C6N=CC=C6C5)cc(OC5OC(C(OC(=O)CC(=O)O)C(N)[NH3+])C(O)C(O)C5O)cc4OC(Cc4ccc(cc4)CCO2)C31Aglycone:
COc1c2ccc3c1OC1c4c(CN5C=C6N=CC=C6C5)cc(O)cc4OC(Cc4ccc(cc4)CCO2)C31.NC([NH3+])COC(=O)CC(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 12 |
| HBD: | 9 | FractionCSP3: | 0.4 |
| AlogP: | 0.62 | Num_rotatable_bonds: | 10 |
| MolWt: | 813.84 | Num_heavy_atoms: | 59 |
| TPSA: | 248.93 | NumAromaticRings: | 3 |
Unique Aglycone
AD45159
Formula: C5H11O4N2
Smiles:
NC([NH3+])COC(=O)CC(=O)O| HBA: | 6 | RingCount: | 0 |
| HBD: | 6 | FractionCSP3: | 0.6 |
| AlogP: | -2.47 | Num_rotatable_bonds: | 4 |
| MolWt: | 163.15 | Num_heavy_atoms: | 11 |
| TPSA: | 117.26 | NumAromaticRings: | 0 |
AD55122
Formula: C32H28O5N2
Smiles:
COc1c2ccc3c1OC1c4c(CN5C=C6N=CC=C6C5)cc(O)cc4OC(Cc4ccc(cc4)CCO2)C31| HBA: | 7 | RingCount: | 11 |
| HBD: | 1 | FractionCSP3: | 0.28 |
| AlogP: | 5.22 | Num_rotatable_bonds: | 3 |
| MolWt: | 520.59 | Num_heavy_atoms: | 39 |
| TPSA: | 72.75 | NumAromaticRings: | 3 |
