Glycoside
GD132106
Name:
2-{[2-(cyanomethylidene)-3,5-dihydroxy-4-methoxycyclohexyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateFormula:
C25H31O12NSmiles:
COc1cc(C=CC(=O)OC2C(OC3CC(O)C(OC)C(O)C3=CC#N)OC(CO)C(O)C2O)ccc1OAglycone:
COC1C(O)CC(O)C(=CC#N)C1O.COc1cc(C=CC(=O)O)ccc1OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.52 |
| AlogP: | -1.26 | Num_rotatable_bonds: | 8 |
| MolWt: | 537.52 | Num_heavy_atoms: | 38 |
| TPSA: | 208.39 | NumAromaticRings: | 1 |
Unique Aglycone
AD00175
Formula: C10H10O4
Smiles:
COc1cc(C=CC(=O)O)ccc1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 3 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD53484
Formula: C9H13O4N
Smiles:
COC1C(O)CC(O)C(=CC#N)C1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.67 |
| AlogP: | -1.06 | Num_rotatable_bonds: | 1 |
| MolWt: | 199.21 | Num_heavy_atoms: | 14 |
| TPSA: | 93.71 | NumAromaticRings: | 0 |
