Glycoside
GD128648
Name:
{6-[(3,4-dihydroxy-2-{[(4-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]methyl}-5-(hydroxymethyl)oxolan-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoateFormula:
C37H46O21Smiles:
COc1cc(C=CC(=O)OC2C(O)C(CO)OC2(CO)OCC2(OC3OC(COC(=O)C=Cc4ccc(O)cc4)C(O)C(O)C3O)OC(CO)C(O)C2O)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)cc1.COc1cc(C=CC(=O)O)ccc1OSugarmoiety:
OCC1OC(CO)(OCC2(OC3OC(O)C(O)C(O)C3O)OC(CO)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.51 |
| AlogP: | -3.62 | Num_rotatable_bonds: | 16 |
| MolWt: | 826.75 | Num_heavy_atoms: | 58 |
| TPSA: | 330.51 | NumAromaticRings: | 2 |
Unique Aglycone
AD00020
Formula: C10H10O3
Smiles:
COC(=O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.58 | Num_rotatable_bonds: | 2 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
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 |
