Glycoside
GD033512
Name:
NoneFormula:
C52H77O14NSmiles:
COc1ccc(OC)c(C=CC(=O)N[C@H]2[C@H](O)[C@@H](O)[C@@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)O[C@H]2O[C@@H]2CC[C@]3(C)[C@H](CC[C@]4(C)[C@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(C(=O)O)CC[C@]34C)C2(C)C)c1Aglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.COc1ccc(OC)c(C=CC(N)=O)c1Sugarmoiety:
OC1COC(OCC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 8 |
| HBD: | 7 | FractionCSP3: | 0.77 |
| AlogP: | 5.38 | Num_rotatable_bonds: | 11 |
| MolWt: | 940.18 | Num_heavy_atoms: | 67 |
| TPSA: | 222.93 | NumAromaticRings: | 1 |
Unique Aglycone
AD00086
Formula: C30H48O3
Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1| HBA: | 3 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.9 |
| AlogP: | 7.23 | Num_rotatable_bonds: | 1 |
| MolWt: | 456.71 | Num_heavy_atoms: | 33 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
AD11848
Formula: C11H13O3N
Smiles:
COc1ccc(OC)c(C=CC(N)=O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.18 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 4 |
| MolWt: | 207.23 | Num_heavy_atoms: | 15 |
| TPSA: | 61.55 | NumAromaticRings: | 1 |
