Glycoside
GD119991
Name:
NoneFormula:
C39H37O12N3Smiles:
CNC(C(=O)O)C(=O)OCC1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C(ON2C=C3C=CN=C3C2c2cc(C)cc(C)c2)C(O)C1OAglycone:
CNC(C(=O)O)C(=O)OC.Cc1cc(C)cc(C2C3=NC=CC3=CN2O)c1.O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 7 |
| HBD: | 5 | FractionCSP3: | 0.28 |
| AlogP: | 3.03 | Num_rotatable_bonds: | 11 |
| MolWt: | 739.73 | Num_heavy_atoms: | 54 |
| TPSA: | 209.82 | 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 |
AD45540
Formula: C5H9O4N
Smiles:
CNC(C(=O)O)C(=O)OC| HBA: | 5 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.6 |
| AlogP: | -1.17 | Num_rotatable_bonds: | 3 |
| MolWt: | 147.13 | Num_heavy_atoms: | 10 |
| TPSA: | 75.63 | NumAromaticRings: | 0 |
