Glycoside
GD116770
Name:
[(3,4,5-trihydroxy-6-{[6-hydroxy-10-(hydroxymethyl)-7-(1-hydroxypropan-2-yl)-2-oxatricyclo[6.3.1.0â´,¹²]dodeca-1(11),4,6,8(12),9-pentaen-5-yl]oxy}oxan-2-yl)methoxy]sulfonic acidFormula:
C21H26O13SSmiles:
CC(CO)c1c(O)c(OC2OC(COS(=O)(=O)O)C(O)C(O)C2O)c2c3c(cc(CO)cc13)OC2Aglycone:
CC(CO)c1c(O)c(O)c2c3c(cc(CO)cc13)OC2.COS(=O)(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.52 |
| AlogP: | -0.97 | Num_rotatable_bonds: | 8 |
| MolWt: | 518.49 | Num_heavy_atoms: | 35 |
| TPSA: | 212.67 | NumAromaticRings: | 2 |
Unique Aglycone
AD00053
Formula: CH4O4S
Smiles:
COS(=O)(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.11 | Num_heavy_atoms: | 6 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD46442
Formula: C15H16O5
Smiles:
CC(CO)c1c(O)c(O)c2c3c(cc(CO)cc13)OC2| HBA: | 5 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.33 |
| AlogP: | 1.73 | Num_rotatable_bonds: | 3 |
| MolWt: | 276.29 | Num_heavy_atoms: | 20 |
| TPSA: | 90.15 | NumAromaticRings: | 2 |
