Glycoside
GD114597
Name:
5,6-epoxy-4,27-dihydroxy-1-oxowitha-2,24-dienolide; (4β,5β,6β)-form, 27-o-(6-o-hexadecanoyl-β-d-glucopyranoside)Formula:
C50H78O12Smiles:
CCCCCCCCCCCCCCCC(=O)OCC1OC(OCC2=C(C)CC(C(C)C3CCC4C5CC6OC67C(O)C=CC(=O)C7(C)C5CCC34C)OC2=O)C(O)C(O)C1OAglycone:
CC1=C(CO)C(=O)OC(C(C)C2CCC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC23C)C1.CCCCCCCCCCCCCCCC(=O)OCSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 7 |
| HBD: | 4 | FractionCSP3: | 0.86 |
| AlogP: | 7.21 | Num_rotatable_bonds: | 21 |
| MolWt: | 871.16 | Num_heavy_atoms: | 62 |
| TPSA: | 181.58 | NumAromaticRings: | 0 |
Unique Aglycone
AD01113
Formula: C28H38O6
Smiles:
CC1=C(CO)C(=O)OC(C(C)C2CCC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC23C)C1| HBA: | 6 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.79 |
| AlogP: | 3.35 | Num_rotatable_bonds: | 3 |
| MolWt: | 470.61 | Num_heavy_atoms: | 34 |
| TPSA: | 96.36 | NumAromaticRings: | 0 |
AD03475
Formula: C17H34O2
Smiles:
CCCCCCCCCCCCCCCC(=O)OC| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.94 |
| AlogP: | 5.64 | Num_rotatable_bonds: | 14 |
| MolWt: | 270.46 | Num_heavy_atoms: | 19 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
