Glycoside
GD123604
Name:
5-(3,5-dihydroxy-4-methoxybenzoyloxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl 7-(acetyloxy)-5,6,8a-trimethyl-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylateFormula:
C36H46O15Smiles:
COc1c(O)cc(C(=O)OC2C(CO)OC(OC(=O)C3=CCCC4C3(C)CC(OC(C)=O)C(C)C4(C)CCC3=CCOC3=O)C(O)C2O)cc1OAglycone:
CC(=O)OC1CC2(C)C(C(=O)O)=CCCC2C(C)(CCC2=CCOC2=O)C1C.COc1c(O)cc(C(=O)O)cc1OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.61 |
| AlogP: | 2.2 | Num_rotatable_bonds: | 10 |
| MolWt: | 718.75 | Num_heavy_atoms: | 51 |
| TPSA: | 224.81 | NumAromaticRings: | 1 |
Unique Aglycone
AD45901
Formula: C8H8O5
Smiles:
COc1c(O)cc(C(=O)O)cc1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.12 |
| AlogP: | 0.8 | Num_rotatable_bonds: | 2 |
| MolWt: | 184.15 | Num_heavy_atoms: | 13 |
| TPSA: | 86.99 | NumAromaticRings: | 1 |
AD49896
Formula: C22H30O6
Smiles:
CC(=O)OC1CC2(C)C(C(=O)O)=CCCC2C(C)(CCC2=CCOC2=O)C1C| HBA: | 6 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.68 |
| AlogP: | 3.65 | Num_rotatable_bonds: | 5 |
| MolWt: | 390.48 | Num_heavy_atoms: | 28 |
| TPSA: | 89.9 | NumAromaticRings: | 0 |
