Glycoside
GD144189
Name:
3-({6-[({4,5-dihydroxy-3-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl]-6-(hydroxymethyl)oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-oneFormula:
C39H42O20Smiles:
COc1cc(C=CC(=O)CC2C(OCC3OC(Oc4c(-c5ccc(O)c(O)c5)oc5cc(O)c(OC)c(O)c5c4=O)C(O)C(O)C3O)OC(CO)C(O)C2O)ccc1OAglycone:
COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1O.COc1cc(C=CC(C)=O)ccc1OSugarmoiety:
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.38 |
| AlogP: | -0.06 | Num_rotatable_bonds: | 13 |
| MolWt: | 830.75 | Num_heavy_atoms: | 59 |
| TPSA: | 325.19 | NumAromaticRings: | 4 |
Unique Aglycone
AD01718
Formula: C16H12O8
Smiles:
COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1O| HBA: | 8 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.06 |
| AlogP: | 2.0 | Num_rotatable_bonds: | 2 |
| MolWt: | 332.26 | Num_heavy_atoms: | 24 |
| TPSA: | 140.59 | NumAromaticRings: | 3 |
AD03950
Formula: C11H12O3
Smiles:
COc1cc(C=CC(C)=O)ccc1O| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 2.0 | Num_rotatable_bonds: | 3 |
| MolWt: | 192.21 | Num_heavy_atoms: | 14 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
