Glycoside
GD150581
Name:
3-o-{2-o-(6-o-e-feruloyl-beta-d-glucopyranosyl)-(6-o-e-p-coumaroyl-beta-d+Formula:
C55H59O30Smiles:
COc1cc(C=CC(=O)OCC2OC(OC3C(OC4=C(c5cc(O)c(O)c(O)c5)OC5C=C(O)C=C(OC6OC(COC(=O)CC(=O)O)C(O)C(O)C6O)C5=C4)OC(COC(=O)C=Cc4ccc([OH2+])cc4)C(O)C3O)C(O)C(O)C2O)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)c(OC)c1.COC(=O)C=Cc1ccc([OH2+])cc1.COC(=O)CC(=O)O.OC1=CC2OC(c3cc(O)c(O)c(O)c3)=C(O)C=C2C(O)=C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 30 | RingCount: | 8 |
| HBD: | 16 | FractionCSP3: | 0.38 |
| AlogP: | -1.7 | Num_rotatable_bonds: | 20 |
| MolWt: | 1200.05 | Num_heavy_atoms: | 85 |
| TPSA: | 475.93 | NumAromaticRings: | 3 |
Unique Aglycone
AD00132
Formula: C11H12O4
Smiles:
COC(=O)C=Cc1ccc(O)c(OC)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 1.59 | Num_rotatable_bonds: | 3 |
| MolWt: | 208.21 | Num_heavy_atoms: | 15 |
| TPSA: | 55.76 | NumAromaticRings: | 1 |
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD45076
Formula: C15H12O7
Smiles:
OC1=CC2OC(c3cc(O)c(O)c(O)c3)=C(O)C=C2C(O)=C1| HBA: | 7 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.07 |
| AlogP: | 2.25 | Num_rotatable_bonds: | 1 |
| MolWt: | 304.25 | Num_heavy_atoms: | 22 |
| TPSA: | 130.61 | NumAromaticRings: | 1 |
AD45655
Formula: C10H11O3
Smiles:
COC(=O)C=Cc1ccc([OH2+])cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.31 | Num_rotatable_bonds: | 2 |
| MolWt: | 179.19 | Num_heavy_atoms: | 13 |
| TPSA: | 49.2 | NumAromaticRings: | 1 |
