Glycoside
GD118003
Name:
malvidin 3-caffeylrutinoside-5-glucosideFormula:
C44H53O24Smiles:
COc1cc(C2Oc3cc(O)cc(OC4OC(C[OH2+])C(O)C(O)C4O)c3C=C2OC2OC(COC3OC(C)C(OC(=O)C=Cc4ccc(O)c(O)c4)C(O)C3O)C(O)C(O)C2O)cc(OC)c1OAglycone:
COc1cc(C2Oc3cc(O)cc(O)c3C=C2O)cc(OC)c1O.O=C(O)C=Cc1ccc(O)c(O)c1Sugarmoiety:
CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O.OC1OC(C[OH2+])C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 7 |
| HBD: | 14 | FractionCSP3: | 0.48 |
| AlogP: | -2.16 | Num_rotatable_bonds: | 14 |
| MolWt: | 965.88 | Num_heavy_atoms: | 68 |
| TPSA: | 375.03 | NumAromaticRings: | 3 |
Unique Aglycone
AD00127
Formula: C9H8O4
Smiles:
O=C(O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 2 |
| MolWt: | 180.16 | Num_heavy_atoms: | 13 |
| TPSA: | 77.76 | NumAromaticRings: | 1 |
AD45815
Formula: C17H16O7
Smiles:
COc1cc(C2Oc3cc(O)cc(O)c3C=C2O)cc(OC)c1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.18 |
| AlogP: | 2.85 | Num_rotatable_bonds: | 3 |
| MolWt: | 332.31 | Num_heavy_atoms: | 24 |
| TPSA: | 108.61 | NumAromaticRings: | 2 |
