Glycoside
GD140920
Name:
methyl 3-ethylidene-4-[2-({6-[({2-[3-ethylidene-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-oxoethyl]-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylateFormula:
C40H56O26Smiles:
CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCC1OC(OC(=O)CC2C(C(=O)OC)=COC(OC3OC(CO)C(O)C(O)C3O)C2=CC)C(O)C(O)C1OAglycone:
CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)O.CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)OCSugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OOC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.7 |
| AlogP: | -5.75 | Num_rotatable_bonds: | 15 |
| MolWt: | 952.86 | Num_heavy_atoms: | 66 |
| TPSA: | 392.34 | NumAromaticRings: | 0 |
Unique Aglycone
AD02763
Formula: C12H16O6
Smiles:
CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)OC| HBA: | 6 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | 0.52 | Num_rotatable_bonds: | 3 |
| MolWt: | 256.25 | Num_heavy_atoms: | 18 |
| TPSA: | 82.06 | NumAromaticRings: | 0 |
AD03515
Formula: C11H14O6
Smiles:
CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)O| HBA: | 6 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.45 |
| AlogP: | 0.43 | Num_rotatable_bonds: | 3 |
| MolWt: | 242.23 | Num_heavy_atoms: | 17 |
| TPSA: | 93.06 | NumAromaticRings: | 0 |
