Glycoside
GD034993
Name:
NoneFormula:
C42H62O9N2Smiles:
COc1ccc(CNC(=O)N[C@H]2[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2CC[C@]3(C)C(=CC[C@@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@H](C)CO7)[C@H](C)[C@H]6[C@@]5(C)CC[C@H]43)C2)cc1Aglycone:
CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C.COc1ccc(CNC(N)=O)cc1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 8 |
| HBD: | 5 | FractionCSP3: | 0.79 |
| AlogP: | 5.05 | Num_rotatable_bonds: | 7 |
| MolWt: | 738.96 | Num_heavy_atoms: | 53 |
| TPSA: | 147.97 | NumAromaticRings: | 1 |
Unique Aglycone
AD00005
Formula: C27H42O3
Smiles:
CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C| HBA: | 3 | RingCount: | 6 |
| HBD: | 1 | FractionCSP3: | 0.93 |
| AlogP: | 5.71 | Num_rotatable_bonds: | 0 |
| MolWt: | 414.63 | Num_heavy_atoms: | 30 |
| TPSA: | 38.69 | NumAromaticRings: | 0 |
AD22178
Formula: C9H12O2N2
Smiles:
COc1ccc(CNC(N)=O)cc1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.22 |
| AlogP: | 0.86 | Num_rotatable_bonds: | 3 |
| MolWt: | 180.21 | Num_heavy_atoms: | 13 |
| TPSA: | 64.35 | NumAromaticRings: | 1 |
