Glycoside
GD125596
Name:
4,5-dihydroxy-2-{[2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹â¸.0³,¹â·.0â´,¹â´.0â·,¹².0¹²,¹â´]tetracosan-9-yl]oxy}oxan-3-yl but-2-enoateFormula:
C39H60O10Smiles:
CC=CC(=O)OC1C(OC2CCC34CC35CCC3(C)C6C(C)CC7OC6(OC7C(C)(C)O)C(O)C3(C)C5CCC4C2(C)C)OCC(O)C1OAglycone:
CC1CC2OC3(OC2C(C)(C)O)C1C1(C)CCC24CC25CCC(O)C(C)(C)C5CCC4C1(C)C3O.CC=CC(=O)OSugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 10 | RingCount: | 8 |
| HBD: | 4 | FractionCSP3: | 0.92 |
| AlogP: | 4.25 | Num_rotatable_bonds: | 5 |
| MolWt: | 688.9 | Num_heavy_atoms: | 49 |
| TPSA: | 144.14 | NumAromaticRings: | 0 |
Unique Aglycone
AD04131
Formula: C4H6O2
Smiles:
CC=CC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 0.65 | Num_rotatable_bonds: | 1 |
| MolWt: | 86.09 | Num_heavy_atoms: | 6 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD12431
Formula: C30H48O5
Smiles:
CC1CC2OC3(OC2C(C)(C)O)C1C1(C)CCC24CC25CCC(O)C(C)(C)C5CCC4C1(C)C3O| HBA: | 5 | RingCount: | 7 |
| HBD: | 3 | FractionCSP3: | 1.0 |
| AlogP: | 4.66 | Num_rotatable_bonds: | 1 |
| MolWt: | 488.71 | Num_heavy_atoms: | 35 |
| TPSA: | 79.15 | NumAromaticRings: | 0 |
