Glycoside
GD157453
Name:
{6-[(4,5-dihydroxy-3-{[3-hydroxy-6-(hydroxymethyl)-4-[(2-methylbut-2-enoyl)oxy]-5-[(3-methylbutanoyl)oxy]oxan-2-yl]oxy}-6-{[(2-methylbut-2-enoyl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydroxy-5-{[3-hydroxy-6-(hydroxymethyl)-4,5-bis[(2-methylbut-2-enoyl)oxy]oxan-2-yl]oxy}oxan-2-yl}methyl 2-methylbut-2-enoateFormula:
C54H80O27Smiles:
CC=C(C)C(=O)OCC1OC(OC2OC(COC(=O)C(C)=CC)C(O)C(O)C2OC2OC(CO)C(OC(=O)C(C)=CC)C(OC(=O)C(C)=CC)C2O)C(OC2OC(CO)C(OC(=O)CC(C)C)C(OC(=O)C(C)=CC)C2O)C(O)C1OAglycone:
CC(C)CC(=O)O.CC=C(C)C(=O)O.CC=C(C)C(=O)O.CC=C(C)C(=O)O.CC=C(C)C(=O)OC.CC=C(C)C(=O)OCSugarmoiety:
OCC1OC(OC2C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)OC3O)OC(CO)C(O)C2O)C(O)OC1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.7 |
| AlogP: | -0.57 | Num_rotatable_bonds: | 23 |
| MolWt: | 1161.21 | Num_heavy_atoms: | 81 |
| TPSA: | 384.25 | NumAromaticRings: | 0 |
Unique Aglycone
AD00281
Formula: C5H10O2
Smiles:
CC(C)CC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.8 |
| AlogP: | 1.12 | Num_rotatable_bonds: | 2 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD00342
Formula: C5H8O2
Smiles:
CC=C(C)C(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.4 |
| AlogP: | 1.04 | Num_rotatable_bonds: | 1 |
| MolWt: | 100.12 | Num_heavy_atoms: | 7 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD45418
Formula: C6H10O2
Smiles:
CC=C(C)C(=O)OC| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.5 |
| AlogP: | 1.13 | Num_rotatable_bonds: | 1 |
| MolWt: | 114.14 | Num_heavy_atoms: | 8 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
