Glycoside
GD136772
Name:
2-{[4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)-2-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoateFormula:
C52H62O28Smiles:
COc1cc(C=CC(=O)OC2C(CO)OC(OC3(COC(=O)C=Cc4ccc(O)cc4)OC(CO)C(O)C3OC(=O)c3ccccc3)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(COC(C)=O)C(O)C(O)C2O)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)cc1.COC(C)=O.COc1cc(C=CC(=O)O)ccc1O.O=C(O)c1ccccc1Sugarmoiety:
OCC1OC(OC2C(OC3(O)OC(CO)C(O)C3O)OC(CO)C(O)C2OC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.5 |
| AlogP: | -3.36 | Num_rotatable_bonds: | 21 |
| MolWt: | 1135.04 | Num_heavy_atoms: | 80 |
| TPSA: | 421.8 | NumAromaticRings: | 3 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
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 |
AD00020
Formula: C10H10O3
Smiles:
COC(=O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.58 | Num_rotatable_bonds: | 2 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD00175
Formula: C10H10O4
Smiles:
COc1cc(C=CC(=O)O)ccc1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 3 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
