Glycoside
GD140137
Name:
3-[(6-{14',15'-dimethoxy-8',17'-dioxaspiro[cyclohexane-1,9'-tetracyclo[8.7.0.0²,â·.0¹¹,¹â¶]heptadecane]-2',4',6',11'(16'),12',14'-hexaen-4-oneoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acidFormula:
C31H34O14Smiles:
COc1ccc2c(c1OC)OC1c3ccc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)cc3OC3(CCC(=O)CC3)C21Aglycone:
COC(=O)CC(=O)O.COc1ccc2c(c1OC)OC1c3ccc(O)cc3OC3(CCC(=O)CC3)C21Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 6 |
| HBD: | 4 | FractionCSP3: | 0.52 |
| AlogP: | 1.4 | Num_rotatable_bonds: | 8 |
| MolWt: | 630.6 | Num_heavy_atoms: | 45 |
| TPSA: | 196.74 | NumAromaticRings: | 2 |
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 |
AD56501
Formula: C22H22O6
Smiles:
COc1ccc2c(c1OC)OC1c3ccc(O)cc3OC3(CCC(=O)CC3)C21| HBA: | 6 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.41 |
| AlogP: | 3.9 | Num_rotatable_bonds: | 2 |
| MolWt: | 382.41 | Num_heavy_atoms: | 28 |
| TPSA: | 74.22 | NumAromaticRings: | 2 |
