Glycoside
GD135546
Name:
6-[({6-[(acetyloxy)methyl]-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl 10-hydroxy-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylateFormula:
C51H80O20Smiles:
COC1C=C2C3CC(C)(C)C(=O)CC3(C(=O)OC3OC(COC4OC(COC(C)=O)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC2(C)C2(C)CCC3C(C)(C)C(O)CCC3(C)C12Aglycone:
COC(C)=O.COC1C=C2C3CC(C)(C)C(=O)CC3(C(=O)O)CCC2(C)C2(C)CCC3C(C)(C)C(O)CCC3(C)C12Sugarmoiety:
CC1OC(OC2C(O)OC(OCC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 8 |
| HBD: | 9 | FractionCSP3: | 0.9 |
| AlogP: | 0.54 | Num_rotatable_bonds: | 10 |
| MolWt: | 1013.18 | Num_heavy_atoms: | 71 |
| TPSA: | 307.12 | NumAromaticRings: | 0 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD54663
Formula: C31H48O5
Smiles:
COC1C=C2C3CC(C)(C)C(=O)CC3(C(=O)O)CCC2(C)C2(C)CCC3C(C)(C)C(O)CCC3(C)C12| HBA: | 5 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.87 |
| AlogP: | 6.04 | Num_rotatable_bonds: | 2 |
| MolWt: | 500.72 | Num_heavy_atoms: | 36 |
| TPSA: | 83.83 | NumAromaticRings: | 0 |
