Glycoside
GD137487
Name:
[3,4,5-tris(acetyloxy)-6-({7,13,14-trimethoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0â´,¹â¶.0¹¹,¹âµ]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl}oxy)oxan-2-yl]methyl acetateFormula:
C31H30O17Smiles:
COc1cc2c(=O)oc3c(OC)c(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)cc4c(=O)oc(c1OC)c2c34Aglycone:
COC(C)=O.COc1cc2c(=O)oc3c(OC)c(O)cc4c(=O)oc(c1OC)c2c34Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 5 |
| HBD: | 0 | FractionCSP3: | 0.42 |
| AlogP: | 1.98 | Num_rotatable_bonds: | 10 |
| MolWt: | 674.56 | Num_heavy_atoms: | 48 |
| TPSA: | 211.77 | NumAromaticRings: | 4 |
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 |
AD05280
Formula: C17H12O8
Smiles:
COc1cc2c(=O)oc3c(OC)c(O)cc4c(=O)oc(c1OC)c2c34| HBA: | 8 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 2.22 | Num_rotatable_bonds: | 3 |
| MolWt: | 344.28 | Num_heavy_atoms: | 25 |
| TPSA: | 108.34 | NumAromaticRings: | 4 |
