Glycoside
GD141168
Name:
methyl 7-hydroxy-3-methoxy-7-methyl-1-({3,4,5-trihydroxy-6-[5-(4-hydroxyphenyl)-3-oxopent-4-en-1-yl]oxan-2-yl}oxy)-1H,3H,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylateFormula:
C28H36O12Smiles:
COC(=O)C1=C2CCC(C)(O)C2C(OC2OC(CCC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)OC1OCAglycone:
CCC(=O)C=Cc1ccc(O)cc1.COC(=O)C1=C2CCC(C)(O)C2C(O)OC1OCSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.57 |
| AlogP: | 0.54 | Num_rotatable_bonds: | 9 |
| MolWt: | 564.58 | Num_heavy_atoms: | 40 |
| TPSA: | 181.44 | NumAromaticRings: | 1 |
Unique Aglycone
AD56890
Formula: C11H12O2
Smiles:
CCC(=O)C=Cc1ccc(O)cc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 2.38 | Num_rotatable_bonds: | 3 |
| MolWt: | 176.21 | Num_heavy_atoms: | 13 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD56891
Formula: C12H18O6
Smiles:
COC(=O)C1=C2CCC(C)(O)C2C(O)OC1OC| HBA: | 6 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.75 |
| AlogP: | -0.06 | Num_rotatable_bonds: | 2 |
| MolWt: | 258.27 | Num_heavy_atoms: | 18 |
| TPSA: | 85.22 | NumAromaticRings: | 0 |
