Glycoside
GD116067
Name:
4,5-dihydroxy-2-(hydroxymethyl)-6-({2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.0¹,âµ]trideca-2,5-dien-6-yl}methoxy)oxan-3-yl 2-[3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-1,3a,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoateFormula:
C36H44O13Smiles:
C=C(C(=O)OC1C(CO)OC(OCC2=C3C(=O)C=C(C)C34CC(CC2)C(=C)C(=O)O4)C(O)C1O)C1CCC(CO)C2C(=O)C=C(C)C2(O)C1Aglycone:
C=C(C(=O)O)C1CCC(CO)C2C(=O)C=C(C)C2(O)C1.C=C1C(=O)OC23CC1CCC(CO)=C2C(=O)C=C3CSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 6 |
| HBD: | 5 | FractionCSP3: | 0.61 |
| AlogP: | 0.67 | Num_rotatable_bonds: | 8 |
| MolWt: | 684.74 | Num_heavy_atoms: | 49 |
| TPSA: | 206.35 | NumAromaticRings: | 0 |
Unique Aglycone
AD10218
Formula: C15H16O4
Smiles:
C=C1C(=O)OC23CC1CCC(CO)=C2C(=O)C=C3C| HBA: | 4 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.47 |
| AlogP: | 1.46 | Num_rotatable_bonds: | 1 |
| MolWt: | 260.29 | Num_heavy_atoms: | 19 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD12729
Formula: C15H20O5
Smiles:
C=C(C(=O)O)C1CCC(CO)C2C(=O)C=C(C)C2(O)C1| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.6 |
| AlogP: | 0.91 | Num_rotatable_bonds: | 3 |
| MolWt: | 280.32 | Num_heavy_atoms: | 20 |
| TPSA: | 94.83 | NumAromaticRings: | 0 |
