Glycoside
GD019663
Name:
[3-({6-[(benzoyloxy)methyl]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,âµ.0³,â¸]decan-2-yl]methyl 4-hydroxybenzoateFormula:
C36H42O18Smiles:
C[C@@]12C[C@]3(O)OC(O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@]21O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1OAglycone:
CC12CC3(O)OC(O1)C1(COC(=O)c4ccc(O)cc4)C3CC21O.COC(=O)c1ccccc1Sugarmoiety:
OCC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 10 |
| HBD: | 8 | FractionCSP3: | 0.61 |
| AlogP: | -1.96 | Num_rotatable_bonds: | 11 |
| MolWt: | 762.71 | Num_heavy_atoms: | 54 |
| TPSA: | 269.82 | NumAromaticRings: | 2 |
Unique Aglycone
AD00480
Formula: C8H8O2
Smiles:
COC(=O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 1.47 | Num_rotatable_bonds: | 1 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
AD08969
Formula: C17H18O7
Smiles:
CC12CC3(O)OC(O1)C1(COC(=O)c4ccc(O)cc4)C3CC21O| HBA: | 7 | RingCount: | 7 |
| HBD: | 3 | FractionCSP3: | 0.59 |
| AlogP: | 0.52 | Num_rotatable_bonds: | 3 |
| MolWt: | 334.32 | Num_heavy_atoms: | 24 |
| TPSA: | 105.45 | NumAromaticRings: | 1 |
