Glycoside
GD135347
Name:
5-hydroxy-7-({[(methylsulfanyl)carbonyl]oxy}methyl)-1-[(3,4,5-trihydroxy-6-{[5-hydroxy-7-({[(methylsulfanyl)carbonyl]oxy}methyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carbonyloxy]methyl}oxan-2-yl)oxy]-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acidFormula:
C36H46O23S2Smiles:
CSC(=O)OCC1=CC(O)C2C(C(=O)O)=COC(OC3OC(COC(=O)C4=COC(OC5OC(CO)C(O)C(O)C5O)C5C(COC(=O)SC)=CC(O)C45)C(O)C(O)C3O)C12Aglycone:
COC(=O)C1=COC(O)C2C(COC(=O)SC)=CC(O)C12.CSC(=O)OCC1=CC(O)C2C(C(=O)O)=COC(O)C12Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.67 |
| AlogP: | -3.2 | Num_rotatable_bonds: | 13 |
| MolWt: | 910.88 | Num_heavy_atoms: | 61 |
| TPSA: | 353.65 | NumAromaticRings: | 0 |
Unique Aglycone
AD13525
Formula: C12H14O7S
Smiles:
CSC(=O)OCC1=CC(O)C2C(C(=O)O)=COC(O)C12| HBA: | 7 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.5 |
| AlogP: | 0.34 | Num_rotatable_bonds: | 3 |
| MolWt: | 302.3 | Num_heavy_atoms: | 20 |
| TPSA: | 113.29 | NumAromaticRings: | 0 |
AD40430
Formula: C13H16O7S
Smiles:
COC(=O)C1=COC(O)C2C(COC(=O)SC)=CC(O)C12| HBA: | 7 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.54 |
| AlogP: | 0.42 | Num_rotatable_bonds: | 3 |
| MolWt: | 316.33 | Num_heavy_atoms: | 21 |
| TPSA: | 102.29 | NumAromaticRings: | 0 |
