Glycoside
GD121586
Name:
NoneFormula:
C43H44O16N3Smiles:
Cc1cc(C)cc(C2=C3N=CC=C3CN2OC2C(Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)OC(C(O)(CO)OC(=O)C([NH2+]CCC=O)C(=O)O)C(O)C2(O)CO)c1Aglycone:
Cc1cc(C)cc(C2=C3N=CC=C3CN2O)c1.O=CCC[NH2+]C(C(=O)O)C(=O)OC(O)CO.O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12Sugarmoiety:
OCC1(O)C(O)C(O)OC(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 7 |
| HBD: | 9 | FractionCSP3: | 0.33 |
| AlogP: | -0.2 | Num_rotatable_bonds: | 16 |
| MolWt: | 858.83 | Num_heavy_atoms: | 62 |
| TPSA: | 292.16 | 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 |
AD45183
Formula: C14H14ON2
Smiles:
Cc1cc(C)cc(C2=C3N=CC=C3CN2O)c1| HBA: | 3 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.21 |
| AlogP: | 2.69 | Num_rotatable_bonds: | 1 |
| MolWt: | 226.28 | Num_heavy_atoms: | 17 |
| TPSA: | 35.83 | NumAromaticRings: | 1 |
AD48953
Formula: C8H14O7N
Smiles:
O=CCC[NH2+]C(C(=O)O)C(=O)OC(O)CO| HBA: | 8 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.62 |
| AlogP: | -3.55 | Num_rotatable_bonds: | 8 |
| MolWt: | 236.2 | Num_heavy_atoms: | 16 |
| TPSA: | 137.74 | NumAromaticRings: | 0 |
