Glycoside
GD002834
Name:
[3,4,5-trihydroxy-6-({17-hydroxy-3,4-dimethoxy-11-oxotricyclo[12.3.1.1²,â¶]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-5-yl}oxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoateFormula:
C34H38O14Smiles:
COc1c2cc(c(O[C@@H]3O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@H](O)[C@H](O)[C@H]3O)c1OC)CCCCC(=O)CCc1ccc(O)c-2c1Aglycone:
COC(=O)c1cc(O)c(O)c(O)c1.COc1c2cc(c(O)c1OC)CCCCC(=O)CCc1ccc(O)c-2c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.41 |
| AlogP: | 2.46 | Num_rotatable_bonds: | 7 |
| MolWt: | 670.66 | Num_heavy_atoms: | 48 |
| TPSA: | 221.9 | NumAromaticRings: | 3 |
Unique Aglycone
AD00121
Formula: C8H8O5
Smiles:
COC(=O)c1cc(O)c(O)c(O)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.12 |
| AlogP: | 0.59 | Num_rotatable_bonds: | 1 |
| MolWt: | 184.15 | Num_heavy_atoms: | 13 |
| TPSA: | 86.99 | NumAromaticRings: | 1 |
AD02657
Formula: C21H24O5
Smiles:
COc1c2cc(c(O)c1OC)CCCCC(=O)CCc1ccc(O)c-2c1| HBA: | 5 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.38 |
| AlogP: | 4.01 | Num_rotatable_bonds: | 2 |
| MolWt: | 356.42 | Num_heavy_atoms: | 26 |
| TPSA: | 75.99 | NumAromaticRings: | 2 |
