Glycoside
GD115637
Name:
3-({3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-[(2-carboxyacetyl)oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-decahydro-1-benzopyran-1-ium-8-ylFormula:
C30H32O20Smiles:
O=C(O)CC(=O)OC1C(CO)OC(OC2=C(c3ccc(O)c(O)c3)[OH+]C3=CC(O)=C[C](O)C3=C2)C(OC2OC(C(=O)O)C(O)C(O)C2O)C1OAglycone:
O=C(O)CC(=O)O.OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1Sugarmoiety:
O=C(O)C1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 5 |
| HBD: | 12 | FractionCSP3: | 0.4 |
| AlogP: | -2.2 | Num_rotatable_bonds: | 10 |
| MolWt: | 712.57 | Num_heavy_atoms: | 50 |
| TPSA: | 332.69 | 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 |
