Glycoside
GD123433
Name:
2-[(4,5-dihydroxy-2-{[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-en-1-yl)-5-oxapentacyclo[11.8.0.0²,¹â°.0â´,â¹.0¹â´,¹â¹]henicos-19-en-17-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl 4-methoxybenzoateFormula:
C47H68O15Smiles:
COc1ccc(C(=O)OC2C(O)C(C)OC(OC3C(OC4CCC5(C)C(=CCC6C5CCC5(CO)C6CC6OC(O)C(C=C(C)C)C(C)C65)C4)OC(CO)C(O)C3O)C2O)cc1Aglycone:
CC(C)=CC1C(O)OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(CO)C2C1C.COc1ccc(C(=O)O)cc1Sugarmoiety:
CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 8 |
| HBD: | 7 | FractionCSP3: | 0.77 |
| AlogP: | 2.99 | Num_rotatable_bonds: | 10 |
| MolWt: | 873.05 | Num_heavy_atoms: | 62 |
| TPSA: | 223.29 | NumAromaticRings: | 1 |
Unique Aglycone
AD01329
Formula: C8H8O3
Smiles:
COc1ccc(C(=O)O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 1.39 | Num_rotatable_bonds: | 2 |
| MolWt: | 152.15 | Num_heavy_atoms: | 11 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD49810
Formula: C27H42O4
Smiles:
CC(C)=CC1C(O)OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(CO)C2C1C| HBA: | 4 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.85 |
| AlogP: | 4.44 | Num_rotatable_bonds: | 2 |
| MolWt: | 430.63 | Num_heavy_atoms: | 31 |
| TPSA: | 69.92 | NumAromaticRings: | 0 |
