Glycoside
GD153553
Name:
1-[5-({6-[(2-carboxyacetyl)oxy]-2,3,4,5-tetrahydroxyhexyl}oxy)-7-hydroxy-3-[(2,3,4,5-tetrahydroxy-6-{[3-(4-hydroxycyclohexyl)prop-2-enoyl]oxy}hexyl)oxy]-decahydro-1-benzopyran-1-ium-2-yl]-3,4-dihydroxycyclohexylFormula:
C39H44O21Smiles:
O=C(O)CC(=O)OCC(O)C(O)C(O)C(O)CO[C]1C=C(O)C=C2[OH+]C(c3ccc(O)c(O)c3)=C(OCC(O)C(O)C(O)C(O)COC(=O)C=Cc3ccc(O)cc3)C=C12Aglycone:
O=CC=Cc1ccc(O)cc1.O=CCC(=O)O.OC1=CCC2=CC=C(c3ccc(O)c(O)c3)[OH+]C2=C1Sugarmoiety:
OO.OOCC(O)C(O)C(O)C(O)COO.[O]OCC(O)C(O)C(O)C(O)COOther Identifiers
Properties
| HBA: | 21 | RingCount: | 4 |
| HBD: | 14 | FractionCSP3: | 0.33 |
| AlogP: | -1.43 | Num_rotatable_bonds: | 21 |
| MolWt: | 848.76 | Num_heavy_atoms: | 60 |
| TPSA: | 363.92 | NumAromaticRings: | 2 |
Unique Aglycone
AD03800
Formula: C9H8O2
Smiles:
O=CC=Cc1ccc(O)cc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 2 |
| MolWt: | 148.16 | Num_heavy_atoms: | 11 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD55581
Formula: C3H4O3
Smiles:
O=CCC(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.33 |
| AlogP: | -0.34 | Num_rotatable_bonds: | 2 |
| MolWt: | 88.06 | Num_heavy_atoms: | 6 |
| TPSA: | 54.37 | NumAromaticRings: | 0 |
AD57655
Formula: C15H13O4
Smiles:
OC1=CCC2=CC=C(c3ccc(O)c(O)c3)[OH+]C2=C1| HBA: | 4 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.07 |
| AlogP: | 3.2 | Num_rotatable_bonds: | 1 |
| MolWt: | 257.26 | Num_heavy_atoms: | 19 |
| TPSA: | 73.49 | NumAromaticRings: | 1 |
