Glycoside
GD131744
Name:
malvidin 3-(6''-p-coumarylglucoside)-5-(2'''-acetylxyloside)Formula:
C39H43O19Smiles:
COc1cc(C2Oc3cc(O)cc(OC4OCC(O)C(O)C4OC(C)=[OH+])c3C=C2OC2OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)cc(OC)c1OAglycone:
COC(=O)C=Cc1ccc(O)cc1.COc1cc(C2Oc3cc(O)cc(O)c3C=C2O)cc(OC)c1OSugarmoiety:
CC(=[OH+])OC1C(O)OCC(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.38 |
| AlogP: | 0.74 | Num_rotatable_bonds: | 12 |
| MolWt: | 815.75 | Num_heavy_atoms: | 58 |
| TPSA: | 283.38 | NumAromaticRings: | 3 |
Unique Aglycone
AD00020
Formula: C10H10O3
Smiles:
COC(=O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.58 | Num_rotatable_bonds: | 2 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | 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 |
