Glycoside
GD152152
Name:
3-oxo-3-{[2,3,4,5-tetrahydroxy-6-({7-hydroxy-3-[(2,3,4,5-tetrahydroxy-6-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}hexyl)oxy]-2-(3,4,5-trihydroxyphenyl)-4H-chromen-5-yl}oxy)hexyl]oxy}propanoic acidFormula:
C39H44O22Smiles:
O=C(O)CC(=O)OCC(O)C(O)C(O)C(O)COc1cc(O)cc2c1CC(OCC(O)C(O)C(O)C(O)COC(=O)C=Cc1ccc(O)cc1)=C(c1cc(O)c(O)c(O)c1)O2Aglycone:
O=CC=Cc1ccc(O)cc1.O=CCC(=O)O.Oc1ccc2c(c1)OC(c1cc(O)c(O)c(O)c1)=CC2Sugarmoiety:
OCC(O)C(O)C(O)C(O)COO.OO.OOCC(O)C(O)C(O)C(O)COOOther Identifiers
Properties
| HBA: | 22 | RingCount: | 4 |
| HBD: | 14 | FractionCSP3: | 0.36 |
| AlogP: | -1.92 | Num_rotatable_bonds: | 21 |
| MolWt: | 864.76 | Num_heavy_atoms: | 61 |
| TPSA: | 380.58 | NumAromaticRings: | 3 |
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 |
AD45907
Formula: C15H12O5
Smiles:
Oc1ccc2c(c1)OC(c1cc(O)c(O)c(O)c1)=CC2| HBA: | 5 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.07 |
| AlogP: | 2.49 | Num_rotatable_bonds: | 1 |
| MolWt: | 272.26 | Num_heavy_atoms: | 20 |
| TPSA: | 90.15 | NumAromaticRings: | 2 |
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 |
