Glycoside
GD129224
Name:
pelargonidin 3-rutinoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside)Formula:
C46H57O26Smiles:
CC1OC(OCC2OC(OC3=Cc4c(O)cc(OC5OC(COC(=O)c6ccc(OC7OC(C[OH2+])C(O)C(O)C7O)cc6)C(O)C(O)C5O)cc4OC3c3ccc(O)cc3)C(O)C(O)C2O)C(O)C(O)C1OAglycone:
COC(=O)c1ccc(O)cc1.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)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 8 |
| HBD: | 16 | FractionCSP3: | 0.54 |
| AlogP: | -4.8 | Num_rotatable_bonds: | 14 |
| MolWt: | 1025.94 | Num_heavy_atoms: | 72 |
| TPSA: | 415.49 | NumAromaticRings: | 3 |
Unique Aglycone
AD00517
Formula: C8H8O3
Smiles:
COC(=O)c1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 1 |
| MolWt: | 152.15 | Num_heavy_atoms: | 11 |
| TPSA: | 46.53 | 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 |
Sugarmoiety
SD04931
CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O.OC1OC(C[OH2+])C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O