Glycoside
GD121822
Name:
NoneFormula:
C43H50O11N4Smiles:
CNCCC(CC=Cc1ccccc1)C(CNCC1(O)C(Oc2ccc3c(c2)OC(C(=[NH2+])O)C(=C2C=CC(O)=C[CH-]2)C3=O)OC(C(=O)O)C(O)C1O)CC1=CCN=C1Aglycone:
CNCCC(CC=Cc1ccccc1)C(CNC)CC1=CCN=C1.[NH2+]=C(O)C1Oc2cc(O)ccc2C(=O)C1=C1C=CC(O)=C[CH-]1Sugarmoiety:
O=C(O)C1OC(O)C(O)(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.37 |
| AlogP: | 1.44 | Num_rotatable_bonds: | 17 |
| MolWt: | 798.89 | Num_heavy_atoms: | 58 |
| TPSA: | 245.22 | NumAromaticRings: | 2 |
Unique Aglycone
AD47936
Formula: C21H31N3
Smiles:
CNCCC(CC=Cc1ccccc1)C(CNC)CC1=CCN=C1| HBA: | 3 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.48 |
| AlogP: | 3.55 | Num_rotatable_bonds: | 11 |
| MolWt: | 325.5 | Num_heavy_atoms: | 24 |
| TPSA: | 36.42 | NumAromaticRings: | 1 |
AD47937
Formula: C16H13O5N
Smiles:
[NH2+]=C(O)C1Oc2cc(O)ccc2C(=O)C1=C1C=CC(O)=C[CH-]1| HBA: | 6 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.06 |
| AlogP: | 0.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 299.28 | Num_heavy_atoms: | 22 |
| TPSA: | 112.58 | NumAromaticRings: | 1 |
