Glycoside
GD144904
Name:
[5-({6-[cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4-dihydroxyoxolan-3-yl]methyl 7-(hydroxymethyl)-1-({3,4,5-trihydroxy-6-[(2-methoxybenzoyloxy)methyl]oxan-2-yl}oxy)-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylateFormula:
C43H51O21NSmiles:
COc1ccccc1C(=O)OCC1OC(OC2OC=C(C(=O)OCC3(O)COC(OCC4OC(OC(C#N)c5ccccc5)C(O)C(O)C4O)C3O)C3CC=C(CO)C23)C(O)C(O)C1OAglycone:
COC(=O)C1=COC(O)C2C(CO)=CCC12.COC(=O)c1ccccc1OC.N#CC(O)c1ccccc1Sugarmoiety:
OC1OC(COC2OCC(O)(O)C2O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 7 |
| HBD: | 9 | FractionCSP3: | 0.56 |
| AlogP: | -2.43 | Num_rotatable_bonds: | 16 |
| MolWt: | 917.87 | Num_heavy_atoms: | 65 |
| TPSA: | 332.3 | NumAromaticRings: | 2 |
Unique Aglycone
AD01075
Formula: C11H14O5
Smiles:
COC(=O)C1=COC(O)C2C(CO)=CCC12| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.55 |
| AlogP: | -0.05 | Num_rotatable_bonds: | 2 |
| MolWt: | 226.23 | Num_heavy_atoms: | 16 |
| TPSA: | 75.99 | NumAromaticRings: | 0 |
AD02610
Formula: C8H7ON
Smiles:
N#CC(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 1.24 | Num_rotatable_bonds: | 1 |
| MolWt: | 133.15 | Num_heavy_atoms: | 10 |
| TPSA: | 44.02 | NumAromaticRings: | 1 |
AD11503
Formula: C9H10O3
Smiles:
COC(=O)c1ccccc1OC| HBA: | 3 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.22 |
| AlogP: | 1.48 | Num_rotatable_bonds: | 2 |
| MolWt: | 166.18 | Num_heavy_atoms: | 12 |
| TPSA: | 35.53 | NumAromaticRings: | 1 |
