Glycoside
GD134023
Name:
methyl 4-(2-{4-[2-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)ethyl]phenoxy}-2-oxoethyl)-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylateFormula:
C33H44O18Smiles:
CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)Oc1ccc(CCOC2OC(COC(C)=O)C(O)C(O)C2O)cc1Aglycone:
CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)Oc1ccc(CCO)cc1.COC(C)=OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.61 |
| AlogP: | -2.3 | Num_rotatable_bonds: | 13 |
| MolWt: | 728.7 | Num_heavy_atoms: | 51 |
| TPSA: | 266.66 | NumAromaticRings: | 1 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD07960
Formula: C19H22O7
Smiles:
CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)Oc1ccc(CCO)cc1| HBA: | 7 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.37 |
| AlogP: | 1.48 | Num_rotatable_bonds: | 6 |
| MolWt: | 362.38 | Num_heavy_atoms: | 26 |
| TPSA: | 102.29 | NumAromaticRings: | 1 |
