Glycoside
GD132980
Name:
2-({4a-[(acetyloxy)methyl]-4,5-dihydroxy-9-(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-(acetyloxy)-3-hydroxy-6-methyloxan-4-yl 2-methylbut-2-enoateFormula:
C56H88O23Smiles:
CC=C(C)C(=O)OC1C(O)C(OC2C(O)C3(COC(C)=O)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)OC(C)C1OC(C)=OAglycone:
CC(=O)OCC12C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C1CC(C)(C)C(O)C2O.CC=C(C)C(=O)OSugarmoiety:
CC(=O)OC1C(C)OC(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: | 0.88 |
| AlogP: | 0.14 | Num_rotatable_bonds: | 13 |
| MolWt: | 1129.3 | Num_heavy_atoms: | 79 |
| 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 |
AD07962
Formula: C32H52O7
Smiles:
CC(=O)OCC12C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C1CC(C)(C)C(O)C2O| 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 |
