Glycoside
GD012479
Name:
NoneFormula:
C31H37O13N5Smiles:
CO[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H]1[C@H](O[C@@H]1OC(C(=O)N[C@@H]2CCC[C@H](C)NC2=O)=C[C@H](O)[C@H]1O)C(N)=OAglycone:
CC1CCCC(NC(=O)C2=CC(O)C(O)C(OCC(N)=O)O2)C(=O)N1.O=C(O)c1ccccc1.O=c1cc[nH]c(=O)[nH]1Sugarmoiety:
COC1C(O)OC(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.48 |
| AlogP: | -2.32 | Num_rotatable_bonds: | 10 |
| MolWt: | 687.66 | Num_heavy_atoms: | 49 |
| TPSA: | 259.83 | NumAromaticRings: | 2 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD00106
Formula: C4H4O2N2
Smiles:
O=c1cc[nH]c(=O)[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.94 | Num_rotatable_bonds: | 0 |
| MolWt: | 112.09 | Num_heavy_atoms: | 8 |
| TPSA: | 65.72 | NumAromaticRings: | 1 |
AD01318
Formula: C15H23O7N3
Smiles:
CC1CCCC(NC(=O)C2=CC(O)C(O)C(OCC(N)=O)O2)C(=O)N1| HBA: | 10 | RingCount: | 2 |
| HBD: | 6 | FractionCSP3: | 0.67 |
| AlogP: | -2.38 | Num_rotatable_bonds: | 5 |
| MolWt: | 357.36 | Num_heavy_atoms: | 25 |
| TPSA: | 160.21 | NumAromaticRings: | 0 |
