Glycoside
GD125891
Name:
methyl 10-[(4,5-dihydroxy-3-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}oxan-2-yl)oxy]-4a-{hydroperoxy[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl}-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylateFormula:
C49H80O20Smiles:
COC(=O)C1(C)CCC2(C(OO)C3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6OC6CC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1Aglycone:
COC(=O)C1(C)CCC2(COO)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1.OCC1CC(O)C(O)C(O)C1OSugarmoiety:
OC1COC(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 8 |
| HBD: | 13 | FractionCSP3: | 0.94 |
| AlogP: | -1.1 | Num_rotatable_bonds: | 11 |
| MolWt: | 989.16 | Num_heavy_atoms: | 69 |
| TPSA: | 335.44 | NumAromaticRings: | 0 |
Unique Aglycone
AD07534
Formula: C7H14O5
Smiles:
OCC1CC(O)C(O)C(O)C1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 5 | FractionCSP3: | 1.0 |
| AlogP: | -2.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 178.18 | Num_heavy_atoms: | 12 |
| TPSA: | 101.15 | NumAromaticRings: | 0 |
AD50915
Formula: C31H50O7
Smiles:
COC(=O)C1(C)CCC2(COO)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1| HBA: | 7 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.9 |
| AlogP: | 4.73 | Num_rotatable_bonds: | 4 |
| MolWt: | 534.73 | Num_heavy_atoms: | 38 |
| TPSA: | 116.45 | NumAromaticRings: | 0 |
