Glycoside
GD134192
Name:
4-[5-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-7-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-2-yl]-1,2-dihydroxy-6-methoxycyclohexylFormula:
C30H36O18Smiles:
COc1cc(C2=C(OC3OC(CO)C(O)C(O)C3O)C=C3[C](C=C(O)C=C3OC3OC(COC(C)=O)C(O)C(O)C3O)[OH+]2)cc(O)c1OAglycone:
COC(C)=O.COc1cc(C2=C(O)C=C3C(O)=CC(O)=CC3[OH+]2)cc(O)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.47 |
| AlogP: | -2.12 | Num_rotatable_bonds: | 9 |
| MolWt: | 684.6 | Num_heavy_atoms: | 48 |
| TPSA: | 287.55 | NumAromaticRings: | 1 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD50179
Formula: C16H15O7
Smiles:
COc1cc(C2=C(O)C=C3C(O)=CC(O)=CC3[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 |
