Glycoside
GD116892
Name:
3-{[4,5-bis(acetyloxy)-6-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,â¸.0¹²,¹â¶]octadecan-6-yl}oxy)oxan-3-yl]oxy}-3-oxopropanoic acidFormula:
C48H74O19Smiles:
CC(=O)OC1C(OC(=O)CC(=O)O)COC(OC2CCC34CC35CCC3(C)C(C6(C)CCC(C(C)(C)O)O6)C(O)CC3(C)C5CC(OC3OC(CO)C(O)C(O)C3O)C4C2(C)C)C1OC(C)=OAglycone:
CC(C)(O)C1CCC(C)(C2C(O)CC3(C)C4CC(O)C5C(C)(C)C(O)CCC56CC46CCC23C)O1.O=C(O)CC(=O)OSugarmoiety:
CC(=O)OC1C(O)COC(O)C1OC(C)=O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 8 |
| HBD: | 7 | FractionCSP3: | 0.92 |
| AlogP: | 1.89 | Num_rotatable_bonds: | 12 |
| MolWt: | 955.1 | Num_heavy_atoms: | 67 |
| TPSA: | 283.73 | NumAromaticRings: | 0 |
Unique Aglycone
AD04921
Formula: C30H50O5
Smiles:
CC(C)(O)C1CCC(C)(C2C(O)CC3(C)C4CC(O)C5C(C)(C)C(O)CCC56CC46CCC23C)O1| HBA: | 5 | RingCount: | 6 |
| HBD: | 4 | FractionCSP3: | 1.0 |
| AlogP: | 4.44 | Num_rotatable_bonds: | 2 |
| MolWt: | 490.73 | Num_heavy_atoms: | 35 |
| TPSA: | 90.15 | NumAromaticRings: | 0 |
AD13454
Formula: C3H4O4
Smiles:
O=C(O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.33 |
| AlogP: | -0.45 | Num_rotatable_bonds: | 2 |
| MolWt: | 104.06 | Num_heavy_atoms: | 7 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
