Glycoside
GD150335
Name:
3-[(3,5-dihydroxy-6-{[(3-methoxy-3-oxopropanoyl)oxy]methyl}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-decahydro-1-benzopyran-1-ium-8-ylFormula:
C31H36O19Smiles:
COC(=O)CC(=O)OCC1OC(OC2=C(c3ccc(O)c(O)c3)[OH+]C3=CC(O)=C[C](O)C3=C2)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OAglycone:
COC(=O)CC(=O)OC.OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1Sugarmoiety:
OCC1OC(OC2C(O)C(O)OC(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.45 |
| AlogP: | -2.2 | Num_rotatable_bonds: | 10 |
| MolWt: | 712.61 | Num_heavy_atoms: | 50 |
| TPSA: | 304.62 | NumAromaticRings: | 1 |
Unique Aglycone
AD21942
Formula: C5H8O4
Smiles:
COC(=O)CC(=O)OC| HBA: | 4 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.6 |
| AlogP: | -0.28 | Num_rotatable_bonds: | 2 |
| MolWt: | 132.12 | Num_heavy_atoms: | 9 |
| TPSA: | 52.6 | NumAromaticRings: | 0 |
AD45227
Formula: C15H13O6
Smiles:
OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1| HBA: | 6 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.07 |
| AlogP: | 2.06 | Num_rotatable_bonds: | 1 |
| MolWt: | 289.26 | Num_heavy_atoms: | 21 |
| TPSA: | 113.95 | NumAromaticRings: | 1 |
