Glycoside
GD137001
Name:
[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,9-dioxatricyclo[4.4.0.0²,â´]dec-7-en-2-yl]methyl 4-hydroxybenzoateFormula:
C30H38O17Smiles:
CC(=O)OCC1OC(OC2OC=CC3C(OC4OC(C)C(O)C(O)C4O)C4OC4(COC(=O)c4ccc(O)cc4)C23)C(O)C(O)C1OAglycone:
COC(C)=O.O=C(OCC12OC1C(O)C1C=COC(O)C12)c1ccc(O)cc1Sugarmoiety:
CC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.67 |
| AlogP: | -2.6 | Num_rotatable_bonds: | 9 |
| MolWt: | 670.62 | Num_heavy_atoms: | 47 |
| TPSA: | 252.89 | NumAromaticRings: | 1 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD55368
Formula: C16H16O7
Smiles:
O=C(OCC12OC1C(O)C1C=COC(O)C12)c1ccc(O)cc1| HBA: | 7 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.44 |
| AlogP: | 0.16 | Num_rotatable_bonds: | 3 |
| MolWt: | 320.3 | Num_heavy_atoms: | 23 |
| TPSA: | 108.75 | NumAromaticRings: | 1 |
