Glycoside
GD126167
Name:
pelargonidin 3-o-[6-o-(e)-feruloyl-2-o-beta-d-glucopyranosyl-(1-2)-beta-d+Formula:
C43H51O23Smiles:
COc1cc(C=CC(=O)OCC2OC(OC3C(OC4=C(c5ccc(O)cc5)OC5C=C(O)C=C(OC6OC(C[OH2+])C(O)C(O)C6O)C5=C4)OC(CO)C(O)C3O)C(O)C(O)C2O)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)c(OC)c1.OC1=CC2OC(c3ccc(O)cc3)=C(O)C=C2C(O)=C1Sugarmoiety:
OC1OC(C[OH2+])C(O)C(O)C1O.OCC1OC(O)C(OC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 7 |
| HBD: | 14 | FractionCSP3: | 0.47 |
| AlogP: | -3.11 | Num_rotatable_bonds: | 14 |
| MolWt: | 935.86 | Num_heavy_atoms: | 66 |
| TPSA: | 365.8 | NumAromaticRings: | 2 |
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 |
AD45989
Formula: C15H12O5
Smiles:
OC1=CC2OC(c3ccc(O)cc3)=C(O)C=C2C(O)=C1| HBA: | 5 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.07 |
| AlogP: | 2.84 | Num_rotatable_bonds: | 1 |
| MolWt: | 272.26 | Num_heavy_atoms: | 20 |
| TPSA: | 90.15 | NumAromaticRings: | 1 |
