Glycoside
GD015166
Name:
NoneFormula:
C56H62O9N2Smiles:
O=C(C[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)N[C@@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5Aglycone:
CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5.COCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 11 |
| HBD: | 3 | FractionCSP3: | 0.45 |
| AlogP: | 7.57 | Num_rotatable_bonds: | 18 |
| MolWt: | 907.12 | Num_heavy_atoms: | 67 |
| TPSA: | 128.18 | NumAromaticRings: | 5 |
Unique Aglycone
AD00042
Formula: C8H10O
Smiles:
COCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.25 |
| AlogP: | 1.83 | Num_rotatable_bonds: | 2 |
| MolWt: | 122.17 | Num_heavy_atoms: | 9 |
| TPSA: | 9.23 | NumAromaticRings: | 1 |
AD00044
Formula: C7H8O
Smiles:
OCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 1 |
| MolWt: | 108.14 | Num_heavy_atoms: | 8 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
AD00240
Formula: C22H28O4N2
Smiles:
CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5| HBA: | 6 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.68 |
| AlogP: | 1.46 | Num_rotatable_bonds: | 3 |
| MolWt: | 384.48 | Num_heavy_atoms: | 28 |
| TPSA: | 82.03 | NumAromaticRings: | 1 |
