Glycoside
GD136128
Name:
pelargonidin 3-(4'''-feruloylrutinoside)-5-glucosideFormula:
C43H51O22Smiles:
COc1cc(C=CC(=O)OC2C(C)OC(OCC3OC(OC4=Cc5c(cc(O)cc5OC5OC(C[OH2+])C(O)C(O)C5O)OC4c4ccc(O)cc4)C(O)C(O)C3O)C(O)C2O)ccc1OAglycone:
COc1cc(C=CC(=O)O)ccc1O.OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)cc1Sugarmoiety:
CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O.OC1OC(C[OH2+])C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 7 |
| HBD: | 13 | FractionCSP3: | 0.47 |
| AlogP: | -1.87 | Num_rotatable_bonds: | 13 |
| MolWt: | 919.86 | Num_heavy_atoms: | 65 |
| TPSA: | 345.57 | NumAromaticRings: | 3 |
Unique Aglycone
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 |
AD24597
Formula: C15H12O5
Smiles:
OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)cc1| 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: | 2 |
