Glycoside
GD136931
Name:
methyl 4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-{[4-({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)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylateFormula:
C42H54O23Smiles:
CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OC1C(O)C(CO)OC(OC2OC=C(C(=O)OC)C(CC(=O)OCCc3ccc(O)c(O)c3)C2=CC)C1OAglycone:
CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)O.CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)c(O)c1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.57 |
| AlogP: | -1.9 | Num_rotatable_bonds: | 16 |
| MolWt: | 926.87 | Num_heavy_atoms: | 65 |
| TPSA: | 342.65 | NumAromaticRings: | 1 |
Unique Aglycone
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 |
AD16671
Formula: C19H22O8
Smiles:
CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)c(O)c1| HBA: | 8 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.37 |
| AlogP: | 1.54 | Num_rotatable_bonds: | 6 |
| MolWt: | 378.38 | Num_heavy_atoms: | 27 |
| TPSA: | 122.52 | NumAromaticRings: | 1 |
