Glycoside
GD125365
Name:
1-{3,7-bis[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-decahydro-1-benzopyran-1-ium-2-yl}-3,4-dihydroxy-5-methoxycyclohexylFormula:
C34H38O23Smiles:
COc1cc(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C=C3[C](O)C=C(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)C=C3[OH+]2)cc(O)c1OAglycone:
COC(=O)CC(=O)O.COC(=O)CC(=O)O.COc1cc(C2=C(O)C=C3C(=CC(O)=CC3O)[OH+]2)cc(O)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 5 |
| HBD: | 12 | FractionCSP3: | 0.44 |
| AlogP: | -2.82 | Num_rotatable_bonds: | 14 |
| MolWt: | 814.66 | Num_heavy_atoms: | 57 |
| TPSA: | 368.22 | NumAromaticRings: | 1 |
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 |
AD47502
Formula: C16H15O7
Smiles:
COc1cc(C2=C(O)C=C3C(=CC(O)=CC3O)[OH+]2)cc(O)c1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.12 |
| AlogP: | 2.07 | Num_rotatable_bonds: | 2 |
| MolWt: | 319.29 | Num_heavy_atoms: | 23 |
| TPSA: | 123.18 | NumAromaticRings: | 1 |
