Glycoside
GD151616
Name:
3-({4-[(2-carboxyacetyl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-decahydro-1-benzopyran-1-ium-8-ylFormula:
C24H24O14Smiles:
O=C(O)CC(=O)OC1C(O)C(CO)OC(OC2=C(c3ccc(O)c(O)c3)[OH+]C3=CC(O)=C[C](O)C3=C2)C1OAglycone:
O=C(O)CC(=O)O.OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.29 |
| AlogP: | -0.11 | Num_rotatable_bonds: | 7 |
| MolWt: | 536.44 | Num_heavy_atoms: | 38 |
| TPSA: | 236.47 | NumAromaticRings: | 1 |
Unique Aglycone
AD13454
Formula: C3H4O4
Smiles:
O=C(O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.33 |
| AlogP: | -0.45 | Num_rotatable_bonds: | 2 |
| MolWt: | 104.06 | Num_heavy_atoms: | 7 |
| TPSA: | 74.6 | 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 |
