Glycoside
GD157856
Name:
5-{[6-({6-[2-(1-carboxyethyl)-6-hydroxy-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysene-6a-carbonyloxy]-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acidFormula:
C54H86O25Smiles:
CC(C(=O)O)C1CCC2(C)C(CC=C3C4CC(C)(C)CCC4(C(=O)OC4OC(COC5OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C5O)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)CC32C)C1(C)CCCOAglycone:
CC(C(=O)O)C1CCC2(C)C(CC=C3C4CC(C)(C)CCC4(C(=O)O)C(O)CC32C)C1(C)CCCO.COC(=O)CC(C)(O)CC(=O)OSugarmoiety:
OCC1OC(OC2C(O)C(O)OC(COC3OC(O)C(O)C(O)C3O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 7 |
| HBD: | 14 | FractionCSP3: | 0.89 |
| AlogP: | -1.41 | Num_rotatable_bonds: | 19 |
| MolWt: | 1135.26 | Num_heavy_atoms: | 79 |
| TPSA: | 416.11 | NumAromaticRings: | 0 |
Unique Aglycone
AD01854
Formula: C7H12O5
Smiles:
COC(=O)CC(C)(O)CC(=O)O| HBA: | 5 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.71 |
| AlogP: | -0.22 | Num_rotatable_bonds: | 4 |
| MolWt: | 176.17 | Num_heavy_atoms: | 12 |
| TPSA: | 83.83 | NumAromaticRings: | 0 |
AD62366
Formula: C30H48O6
Smiles:
CC(C(=O)O)C1CCC2(C)C(CC=C3C4CC(C)(C)CCC4(C(=O)O)C(O)CC32C)C1(C)CCCO| HBA: | 6 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.87 |
| AlogP: | 5.52 | Num_rotatable_bonds: | 6 |
| MolWt: | 504.71 | Num_heavy_atoms: | 36 |
| TPSA: | 115.06 | NumAromaticRings: | 0 |
