Glycoside
GD002469
Name:
NoneFormula:
C46H49O10N3Smiles:
CC(=O)c1ccc(C=CCO[C@H](C(=O)N[C@@H]2c3ccccc3C[C@H]2O)[C@@H](O)[C@@H](O)[C@H](OCC=Cc2ccc(C(C)=O)cc2)C(=O)NNC(=O)CCc2ccccc2)cc1Aglycone:
CC=Cc1ccc(C(C)=O)cc1.CC=Cc1ccc(C(C)=O)cc1.NC1c2ccccc2CC1O.NNC(=O)CCc1ccccc1Sugarmoiety:
O=C(O)C(OO)C(O)C(O)C(OO)C(=O)OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.28 |
| AlogP: | 3.87 | Num_rotatable_bonds: | 19 |
| MolWt: | 803.91 | Num_heavy_atoms: | 59 |
| TPSA: | 200.59 | NumAromaticRings: | 4 |
Unique Aglycone
AD00740
Formula: C9H11ON
Smiles:
NC1c2ccccc2CC1O| HBA: | 2 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.33 |
| AlogP: | 0.6 | Num_rotatable_bonds: | 0 |
| MolWt: | 149.19 | Num_heavy_atoms: | 11 |
| TPSA: | 46.25 | NumAromaticRings: | 1 |
AD02356
Formula: C11H12O
Smiles:
CC=Cc1ccc(C(C)=O)cc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.18 |
| AlogP: | 2.92 | Num_rotatable_bonds: | 2 |
| MolWt: | 160.22 | Num_heavy_atoms: | 12 |
| TPSA: | 17.07 | NumAromaticRings: | 1 |
AD02357
Formula: C9H12ON2
Smiles:
NNC(=O)CCc1ccccc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.22 |
| AlogP: | 0.61 | Num_rotatable_bonds: | 3 |
| MolWt: | 164.21 | Num_heavy_atoms: | 12 |
| TPSA: | 55.12 | NumAromaticRings: | 1 |
