Glycoside
GD017368
Name:
NoneFormula:
C79H93O12N5Smiles:
NCC[C@H](OCc1ccccc1)C(=O)N[C@@H]1C[C@H](N)[C@H](C[C@@H]2O[C@H](CN)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](N)[C@H]1OCc1ccccc1Aglycone:
CC1C(N)CC(NC(=O)C(CCN)OCc2ccccc2)C(O)C1OCc1ccccc1.COCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
NC1C(O)C(O)OC(CO)C1O.NCC1OC(O)C(O)C(O)O1Other Identifiers
Properties
| HBA: | 17 | RingCount: | 11 |
| HBD: | 9 | FractionCSP3: | 0.38 |
| AlogP: | 10.04 | Num_rotatable_bonds: | 34 |
| MolWt: | 1304.64 | Num_heavy_atoms: | 96 |
| TPSA: | 234.71 | NumAromaticRings: | 8 |
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 |
AD12399
Formula: C25H35O4N3
Smiles:
CC1C(N)CC(NC(=O)C(CCN)OCc2ccccc2)C(O)C1OCc1ccccc1| HBA: | 7 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.48 |
| AlogP: | 1.72 | Num_rotatable_bonds: | 10 |
| MolWt: | 441.57 | Num_heavy_atoms: | 32 |
| TPSA: | 119.83 | NumAromaticRings: | 2 |
