Glycoside
GD136638
Name:
4,5-dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylbutanoyl)oxy]-6-{[7,26,27-trihydroxy-25-(hydroxymethyl)-5-methyl-10-oxo-21-propyl-2,4,9,22,24-pentaoxatricyclo[21.4.0.0³,â¸]heptacosan-6-yl]oxy}-4-[(3,4,5-trihydroxy-6-{[(2-methylbutanoyl)oxy]methyl}oxan-2-yl)oxy]oxan-3-yl}oxy)oxan-3-yl 2-methylbut-2-enoateFormula:
C60H100O27Smiles:
CC=C(C)C(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(OC(CCC)CCCCCCCCCCC(=O)OC4C3O)OC(CO)C(O)C5O)C(OC(=O)C(C)CC)C2OC2OC(COC(=O)C(C)CC)C(O)C(O)C2O)C(O)C1OAglycone:
CC=C(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)OC.CCCC1CCCCCCCCCCC(=O)OC2C(OC(C)C(O)C2O)OC2C(O1)OC(CO)C(O)C2OSugarmoiety:
CC1OC(OC2C(C)OC(O)C(O)C2OC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.9 |
| AlogP: | 1.53 | Num_rotatable_bonds: | 18 |
| MolWt: | 1253.43 | Num_heavy_atoms: | 87 |
| TPSA: | 379.57 | NumAromaticRings: | 0 |
Unique Aglycone
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 |
AD00363
Formula: C5H10O2
Smiles:
CCC(C)C(=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 |
AD17547
Formula: C6H12O2
Smiles:
CCC(C)C(=O)OC| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.83 |
| AlogP: | 1.21 | Num_rotatable_bonds: | 2 |
| MolWt: | 116.16 | Num_heavy_atoms: | 8 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD55243
Formula: C27H48O11
Smiles:
CCCC1CCCCCCCCCCC(=O)OC2C(OC(C)C(O)C2O)OC2C(O1)OC(CO)C(O)C2O| HBA: | 11 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.96 |
| AlogP: | 1.29 | Num_rotatable_bonds: | 3 |
| MolWt: | 548.67 | Num_heavy_atoms: | 38 |
| TPSA: | 164.37 | NumAromaticRings: | 0 |
