Glycoside
GD143167
Name:
{4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{7',9',13'-trimethyl-5-methylidene-16'-[(3,4,5-trihydroxy-6-{[(2-hydroxy-3-methylbutanoyl)oxy]methyl}oxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,â¹.0â´,â¸.0¹³,¹â¸]icosan]-18'-eneoxy}oxan-3-yl}oxidanesulfonic acidFormula:
C49H76O22SSmiles:
C=C1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(COC(=O)C(O)C(C)C)C(O)C(O)C6O)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(O)CC(O)C5(C)C4CCC3(C)C1C2C.COC(=O)C(O)C(C)C.O=S(=O)(O)OSugarmoiety:
CC1OC(OC2C(O)OCC(O)C2O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 9 |
| HBD: | 9 | FractionCSP3: | 0.9 |
| AlogP: | 0.14 | Num_rotatable_bonds: | 12 |
| MolWt: | 1049.19 | Num_heavy_atoms: | 72 |
| TPSA: | 325.58 | 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 |
AD05472
Formula: C27H40O4
Smiles:
C=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC3(C)C1C2C| HBA: | 4 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.85 |
| AlogP: | 4.6 | Num_rotatable_bonds: | 0 |
| MolWt: | 428.61 | Num_heavy_atoms: | 31 |
| TPSA: | 58.92 | NumAromaticRings: | 0 |
AD57591
Formula: C6H12O3
Smiles:
COC(=O)C(O)C(C)C| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.83 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 2 |
| MolWt: | 132.16 | Num_heavy_atoms: | 9 |
| TPSA: | 46.53 | NumAromaticRings: | 0 |
