Glycoside
GD147885
Name:
3-({6-[({2-[(carboxycarbonyl)oxy]-2-oxoacetyl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-decahydro-1-benzopyran-1-ium-8-ylFormula:
C25H22O17Smiles:
O=C(O)C(=O)OC(=O)C(=O)OCC1OC(OC2=C(c3ccc(O)c(O)c3)[OH+]C3=CC(O)=C[C](O)C3=C2)C(O)C(O)C1OAglycone:
COC(=O)C(=O)OC(=O)C(=O)O.OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.24 |
| AlogP: | -1.43 | Num_rotatable_bonds: | 5 |
| MolWt: | 594.43 | Num_heavy_atoms: | 42 |
| TPSA: | 279.84 | NumAromaticRings: | 1 |
Unique Aglycone
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 |
AD55300
Formula: C5H4O7
Smiles:
COC(=O)C(=O)OC(=O)C(=O)O| HBA: | 7 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.2 |
| AlogP: | -1.69 | Num_rotatable_bonds: | 0 |
| MolWt: | 176.08 | Num_heavy_atoms: | 12 |
| TPSA: | 106.97 | NumAromaticRings: | 0 |
