Glycoside
GD151126
Name:
3-{[6-({9-benzyl-14,15-dimethoxy-8,17-dioxatetracyclo[8.7.0.0²,â·.0¹¹,¹â¶]heptadeca-2,4,6,11(16),12,14-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acidFormula:
C33H34O13Smiles:
COc1ccc2c(c1OC)OC1c3ccc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)cc3OC(Cc3ccccc3)C21Aglycone:
COC(=O)CC(=O)O.COc1ccc2c(c1OC)OC1c3ccc(O)cc3OC(Cc3ccccc3)C21Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 6 |
| HBD: | 4 | FractionCSP3: | 0.39 |
| AlogP: | 2.13 | Num_rotatable_bonds: | 10 |
| MolWt: | 638.62 | Num_heavy_atoms: | 46 |
| TPSA: | 179.67 | NumAromaticRings: | 3 |
Unique Aglycone
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD55912
Formula: C24H22O5
Smiles:
COc1ccc2c(c1OC)OC1c3ccc(O)cc3OC(Cc3ccccc3)C21| HBA: | 5 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 4.63 | Num_rotatable_bonds: | 4 |
| MolWt: | 390.44 | Num_heavy_atoms: | 29 |
| TPSA: | 57.15 | NumAromaticRings: | 3 |
