Glycoside
GD146251
Name:
6-{[9-(acetyloxy)-10-[(5-{[3-(benzoyloxy)-2-methylbutanoyl]oxy}-3-hydroxy-4-[(2-methylbut-2-enoyl)oxy]oxan-2-yl)oxy]-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acidFormula:
C71H104O29Smiles:
CC=C(C)C(=O)OC1C(OC(=O)C(C)C(C)OC(=O)c2ccccc2)COC(OC2C(OC(C)=O)C3(CO)C(O)CC4(C)C(=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC54C)C3CC2(C)C)C1OAglycone:
CC(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C21CO.CC(OC(=O)c1ccccc1)C(C)C(=O)O.CC=C(C)C(=O)OSugarmoiety:
O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C1O.OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 10 |
| HBD: | 12 | FractionCSP3: | 0.79 |
| AlogP: | 1.24 | Num_rotatable_bonds: | 19 |
| MolWt: | 1421.58 | Num_heavy_atoms: | 100 |
| TPSA: | 438.87 | NumAromaticRings: | 1 |
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 |
AD05891
Formula: C32H52O6
Smiles:
CC(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C21CO| HBA: | 6 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.91 |
| AlogP: | 4.62 | Num_rotatable_bonds: | 2 |
| MolWt: | 532.76 | Num_heavy_atoms: | 38 |
| TPSA: | 107.22 | NumAromaticRings: | 0 |
AD45616
Formula: C12H14O4
Smiles:
CC(OC(=O)c1ccccc1)C(C)C(=O)O| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.33 |
| AlogP: | 1.95 | Num_rotatable_bonds: | 4 |
| MolWt: | 222.24 | Num_heavy_atoms: | 16 |
| TPSA: | 63.6 | NumAromaticRings: | 1 |
