Glycoside
GD126777
Name:
3-[(3,4-dihydroxy-5-{[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-decahydro-1-benzopyran-1-ium-8-ylFormula:
C39H44O20Smiles:
COc1cc(C2=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(OC(=O)C=Cc4cc(OC)c(O)c(OC)c4)C(O)C3O)C=C3[C](O)C=C(O)C=C3[OH+]2)ccc1OAglycone:
COc1cc(C2=C(O)C=C3C(=CC(O)=CC3O)[OH+]2)ccc1O.COc1cc(C=CC(=O)O)cc(OC)c1OSugarmoiety:
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.38 |
| AlogP: | -0.03 | Num_rotatable_bonds: | 13 |
| MolWt: | 832.76 | Num_heavy_atoms: | 59 |
| TPSA: | 306.01 | NumAromaticRings: | 2 |
Unique Aglycone
AD03983
Formula: C11H12O5
Smiles:
COc1cc(C=CC(=O)O)cc(OC)c1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.18 |
| AlogP: | 1.51 | Num_rotatable_bonds: | 4 |
| MolWt: | 224.21 | Num_heavy_atoms: | 16 |
| TPSA: | 75.99 | NumAromaticRings: | 1 |
AD48107
Formula: C16H15O6
Smiles:
COc1cc(C2=C(O)C=C3C(=CC(O)=CC3O)[OH+]2)ccc1O| HBA: | 6 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.12 |
| AlogP: | 2.36 | Num_rotatable_bonds: | 2 |
| MolWt: | 303.29 | Num_heavy_atoms: | 22 |
| TPSA: | 102.95 | NumAromaticRings: | 1 |
