Glycoside
GD115820
Name:
(14'-{[4-hydroxy-5-(sulfooxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,â¹.0â´,â¸.0¹³,¹â¸]icosan]-18'-en-16'-yl)oxidanesulfonic acidFormula:
C38H58O18S2Smiles:
C=C1CCC2(OC1)OC1CC3C4CC=C5CC(OS(=O)(=O)O)CC(OC6OCC(OS(=O)(=O)O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C1C2CAglycone:
C=C1CCC2(OC1)OC1CC3C4CC=C5CC(OS(=O)(=O)O)CC(O)C5(C)C4CCC3(C)C1C2C.O=S(=O)(O)OSugarmoiety:
CC1OC(OC2C(O)OCC(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 8 |
| HBD: | 6 | FractionCSP3: | 0.89 |
| AlogP: | 1.57 | Num_rotatable_bonds: | 8 |
| MolWt: | 867.0 | Num_heavy_atoms: | 58 |
| TPSA: | 263.5 | NumAromaticRings: | 0 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD45888
Formula: C27H40O7S
Smiles:
C=C1CCC2(OC1)OC1CC3C4CC=C5CC(OS(=O)(=O)O)CC(O)C5(C)C4CCC3(C)C1C2C| HBA: | 7 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.85 |
| AlogP: | 4.43 | Num_rotatable_bonds: | 2 |
| MolWt: | 508.68 | Num_heavy_atoms: | 35 |
| TPSA: | 102.29 | NumAromaticRings: | 0 |
