Glycoside
GD140100
Name:
NoneFormula:
C40H39O14N3Smiles:
CNC(C(=O)O)C(=O)OC(O)C1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C(ON2C=C3C=CN=C3C2c2cc(C)cc(C)c2)C(O)(CO)C1OAglycone:
CNC(C(=O)O)C(=O)OCO.Cc1cc(C)cc(C2C3=NC=CC3=CN2O)c1.O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12Sugarmoiety:
OCC1(O)C(O)C(O)OC(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.3 |
| AlogP: | 1.71 | Num_rotatable_bonds: | 12 |
| MolWt: | 785.76 | Num_heavy_atoms: | 57 |
| TPSA: | 250.28 | NumAromaticRings: | 4 |
Unique Aglycone
AD04556
Formula: C15H10O4
Smiles:
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12| HBA: | 4 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 2.87 | Num_rotatable_bonds: | 1 |
| MolWt: | 254.24 | Num_heavy_atoms: | 19 |
| TPSA: | 70.67 | NumAromaticRings: | 3 |
AD45354
Formula: C14H14ON2
Smiles:
Cc1cc(C)cc(C2C3=NC=CC3=CN2O)c1| HBA: | 3 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.21 |
| AlogP: | 2.9 | Num_rotatable_bonds: | 1 |
| MolWt: | 226.28 | Num_heavy_atoms: | 17 |
| TPSA: | 35.83 | NumAromaticRings: | 1 |
AD45524
Formula: C5H9O5N
Smiles:
CNC(C(=O)O)C(=O)OCO| HBA: | 6 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.6 |
| AlogP: | -1.85 | Num_rotatable_bonds: | 4 |
| MolWt: | 163.13 | Num_heavy_atoms: | 11 |
| TPSA: | 95.86 | NumAromaticRings: | 0 |
