Glycoside
GD121262
Name:
6-{[4-(acetyloxy)-5-hydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(4,5,6-trihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-3-yl]oxy}-5-hydroxy-2-methyl-4-[(2-methylbut-2-enoyl)oxy]oxan-3-yl 2-methylbut-2-enoateFormula:
C59H92O23Smiles:
CC=C(C)C(=O)OC1C(C)OC(OC2C(OC(C)=O)C3(CO)C(O)CC4(C)C(=CCC5C6(C)CCC(OC7OC(O)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(CO)C6CCC54C)C3CC2(C)C)C(O)C1OC(=O)C(C)=CCAglycone:
CC(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C21CO.CC=C(C)C(=O)O.CC=C(C)C(=O)OSugarmoiety:
CC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 8 |
| HBD: | 11 | FractionCSP3: | 0.85 |
| AlogP: | 1.09 | Num_rotatable_bonds: | 14 |
| MolWt: | 1169.36 | Num_heavy_atoms: | 82 |
| TPSA: | 356.81 | 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 |
AD12345
Formula: C32H52O7
Smiles:
CC(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C21CO| HBA: | 7 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.91 |
| AlogP: | 3.6 | Num_rotatable_bonds: | 3 |
| MolWt: | 548.76 | Num_heavy_atoms: | 39 |
| TPSA: | 127.45 | NumAromaticRings: | 0 |
