Glycoside
GD118759
Name:
{6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateFormula:
C44H50O24Smiles:
COc1cc(C=CC(=O)OCC2OC(OC3C(Oc4c(-c5ccc(O)c(OC)c5)oc5cc(OC6OC(C)C(O)C(O)C6O)cc(O)c5c4=O)OC(CO)C(O)C3O)C(O)C(O)C2O)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)c(OC)c1.COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1OSugarmoiety:
CC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(OC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.45 |
| AlogP: | -1.93 | Num_rotatable_bonds: | 14 |
| MolWt: | 962.86 | Num_heavy_atoms: | 68 |
| TPSA: | 373.11 | NumAromaticRings: | 4 |
Unique Aglycone
AD00132
Formula: C11H12O4
Smiles:
COC(=O)C=Cc1ccc(O)c(OC)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 1.59 | Num_rotatable_bonds: | 3 |
| MolWt: | 208.21 | Num_heavy_atoms: | 15 |
| TPSA: | 55.76 | NumAromaticRings: | 1 |
AD01682
Formula: C16H12O7
Smiles:
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.06 |
| AlogP: | 2.29 | Num_rotatable_bonds: | 2 |
| MolWt: | 316.26 | Num_heavy_atoms: | 23 |
| TPSA: | 120.36 | NumAromaticRings: | 3 |
