Glycoside
GD149170
Name:
7-[(4-carboxy-4-hydroxy-5-{[3-hydroxy-3-(hydroxymethyl)-4,5-dioxooxolan-2-yl]oxy}-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]oxan-2-yl)oxy]-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹â°.0â´,â¹]hexadecane-5,5-dicarboxylic acidFormula:
C37H50O19Smiles:
C=C1C2CCC3C4(C)CC(OC5OC(CO)C(OC6OC(=O)C(=O)C6(O)CO)C(O)(C(=O)O)C5OC(=O)CC(C)C)CC(C(=O)O)(C(=O)O)C4CCC3(C2)C1OAglycone:
C=C1C2CCC3C4(C)CC(O)CC(C(=O)O)(C(=O)O)C4CCC3(C2)C1O.CC(C)CC(=O)O.O=C1OC(O)C(O)(CO)C1=OSugarmoiety:
O=C(O)C1(O)C(O)C(O)OC(CO)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 6 |
| HBD: | 8 | FractionCSP3: | 0.78 |
| AlogP: | -0.88 | Num_rotatable_bonds: | 12 |
| MolWt: | 798.79 | Num_heavy_atoms: | 56 |
| TPSA: | 310.41 | NumAromaticRings: | 0 |
Unique Aglycone
AD00281
Formula: C5H10O2
Smiles:
CC(C)CC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.8 |
| AlogP: | 1.12 | Num_rotatable_bonds: | 2 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD01937
Formula: C20H28O6
Smiles:
C=C1C2CCC3C4(C)CC(O)CC(C(=O)O)(C(=O)O)C4CCC3(C2)C1O| HBA: | 6 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.8 |
| AlogP: | 2.05 | Num_rotatable_bonds: | 2 |
| MolWt: | 364.44 | Num_heavy_atoms: | 26 |
| TPSA: | 115.06 | NumAromaticRings: | 0 |
AD54438
Formula: C5H6O6
Smiles:
O=C1OC(O)C(O)(CO)C1=O| HBA: | 6 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.6 |
| AlogP: | -2.85 | Num_rotatable_bonds: | 1 |
| MolWt: | 162.1 | Num_heavy_atoms: | 11 |
| TPSA: | 104.06 | NumAromaticRings: | 0 |
