Glycoside
GD114845
Name:
5-hydroxy-2-methyl-4-[(2-methylbut-2-enoyl)oxy]-6-{[4,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-3-yl]oxy}oxan-3-yl 2-methylbut-2-enoateFormula:
C46H72O12Smiles:
CC=C(C)C(=O)OC1C(C)OC(OC2C(O)C3(CO)C(O)CC4(C)C(=CCC5C6(C)CCC(O)C(C)(CO)C6CCC54C)C3CC2(C)C)C(O)C1OC(=O)C(C)=CCAglycone:
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O.CC=C(C)C(=O)O.CC=C(C)C(=O)OSugarmoiety:
CC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.83 |
| AlogP: | 4.91 | Num_rotatable_bonds: | 8 |
| MolWt: | 817.07 | Num_heavy_atoms: | 58 |
| TPSA: | 192.44 | 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 |
AD00548
Formula: C30H50O6
Smiles:
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O| HBA: | 6 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.93 |
| AlogP: | 3.03 | Num_rotatable_bonds: | 2 |
| MolWt: | 506.72 | Num_heavy_atoms: | 36 |
| TPSA: | 121.38 | NumAromaticRings: | 0 |
