Glycoside
GD139337
Name:
malvidin 3-p-coumarylrutinosideFormula:
C38H43O18Smiles:
COc1cc(C2Oc3cc(O)cc(O)c3C=C2OC2OC(COC3OC(C)C(OC(=O)C=Cc4ccc([OH2+])cc4)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([OH2+])cc1Sugarmoiety:
CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.39 |
| AlogP: | 0.67 | Num_rotatable_bonds: | 11 |
| MolWt: | 787.74 | Num_heavy_atoms: | 56 |
| TPSA: | 275.65 | NumAromaticRings: | 3 |
Unique Aglycone
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 |
AD49672
Formula: C9H9O3
Smiles:
O=C(O)C=Cc1ccc([OH2+])cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 1.22 | Num_rotatable_bonds: | 2 |
| MolWt: | 165.17 | Num_heavy_atoms: | 12 |
| TPSA: | 60.2 | NumAromaticRings: | 1 |
