Glycoside
GD125542
Name:
2-[2-({5-[1-(5-{6-[5-(2,3-dihydroxy-4-methyloxan-2-yl)-3,4-dihydroxyoxolan-2-yl]-2,4-dimethylhexa-3,5-dien-1-yl}-5-methyloxolan-2-yl)-5-methyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]-2-methyl-4-oxooxolan-2-yl}(hydroxy)methyl)-1,6-dioxaspiro[4.5]decan-7-yl]propanoic acidFormula:
C47H72O16Smiles:
CC(C=CC1OC(C2(O)OCCC(C)C2O)C(O)C1O)=CC(C)CC1(C)CCC(C23CCC(C)(CC(C4OC(C)(C(O)C5CCC6(CCCC(C(C)C(=O)O)O6)O5)CC4=O)O2)O3)O1Aglycone:
C=CC(C)=CC(C)CC1(C)CCC(C23CCC(C)(CC(C4OC(C)(C(O)C5CCC6(CCCC(C(C)C(=O)O)O6)O5)CC4=O)O2)O3)O1.CC1CCOC(O)C1OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 8 |
| HBD: | 6 | FractionCSP3: | 0.87 |
| AlogP: | 3.74 | Num_rotatable_bonds: | 12 |
| MolWt: | 893.08 | Num_heavy_atoms: | 63 |
| TPSA: | 229.36 | NumAromaticRings: | 0 |
Unique Aglycone
AD50774
Formula: C37H56O10
Smiles:
C=CC(C)=CC(C)CC1(C)CCC(C23CCC(C)(CC(C4OC(C)(C(O)C5CCC6(CCCC(C(C)C(=O)O)O6)O5)CC4=O)O2)O3)O1| HBA: | 10 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.84 |
| AlogP: | 5.78 | Num_rotatable_bonds: | 10 |
| MolWt: | 660.85 | Num_heavy_atoms: | 47 |
| TPSA: | 129.98 | NumAromaticRings: | 0 |
AD50775
Formula: C6H12O3
Smiles:
CC1CCOC(O)C1O| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.28 | Num_rotatable_bonds: | 0 |
| MolWt: | 132.16 | Num_heavy_atoms: | 9 |
| TPSA: | 49.69 | NumAromaticRings: | 0 |
