Glycoside
GD115118
Name:
[5-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-6-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-2,3,4-trihydroxycyclohexyl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateFormula:
C39H42O17Smiles:
COc1cc(C=CC(=O)OCC2CC(OC3C(c4c(OC)cc5oc(-c6ccc(O)cc6)cc(=O)c5c4O)OC(CO)C(O)C3O)C(O)C(O)C2O)ccc1OAglycone:
COc1cc(C=CC(=O)OCC2CC(O)C(O)C(O)C2O)ccc1O.COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.38 |
| AlogP: | 0.86 | Num_rotatable_bonds: | 11 |
| MolWt: | 782.75 | Num_heavy_atoms: | 56 |
| TPSA: | 275.5 | NumAromaticRings: | 4 |
Unique Aglycone
AD05008
Formula: C16H12O5
Smiles:
COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1| HBA: | 5 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.06 |
| AlogP: | 2.88 | Num_rotatable_bonds: | 2 |
| MolWt: | 284.27 | Num_heavy_atoms: | 21 |
| TPSA: | 79.9 | NumAromaticRings: | 3 |
AD45481
Formula: C17H22O8
Smiles:
COc1cc(C=CC(=O)OCC2CC(O)C(O)C(O)C2O)ccc1O| HBA: | 8 | RingCount: | 2 |
| HBD: | 5 | FractionCSP3: | 0.47 |
| AlogP: | -0.58 | Num_rotatable_bonds: | 5 |
| MolWt: | 354.36 | Num_heavy_atoms: | 25 |
| TPSA: | 136.68 | NumAromaticRings: | 1 |
