Glycoside
GD123138
Name:
petunidin 3-(4'''-p-coumarylrutinoside)Formula:
C37H41O18Smiles:
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(O)c1OAglycone:
COc1cc(C2Oc3cc(O)cc(O)c3C=C2O)cc(O)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: | 11 | FractionCSP3: | 0.38 |
| AlogP: | 0.36 | Num_rotatable_bonds: | 10 |
| MolWt: | 773.72 | Num_heavy_atoms: | 55 |
| TPSA: | 286.65 | NumAromaticRings: | 3 |
Unique Aglycone
AD45274
Formula: C16H14O7
Smiles:
COc1cc(C2Oc3cc(O)cc(O)c3C=C2O)cc(O)c1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.12 |
| AlogP: | 2.55 | Num_rotatable_bonds: | 2 |
| MolWt: | 318.28 | Num_heavy_atoms: | 23 |
| TPSA: | 119.61 | 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 |
