Glycoside
GD136596
Name:
petunidin 3-glucoside-5-(6''-acetylglucoside)Formula:
C30H37O18Smiles:
COc1cc(C2Oc3cc(O)cc(OC4OC(COC(C)=O)C(O)C(O)C4O)c3C=C2OC2OC(C[OH2+])C(O)C(O)C2O)cc(O)c1OAglycone:
COC(C)=O.COc1cc(C2Oc3cc(O)cc(O)c3C=C2O)cc(O)c1OSugarmoiety:
OC1OC(C[OH2+])C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.5 |
| AlogP: | -2.42 | Num_rotatable_bonds: | 9 |
| MolWt: | 685.61 | Num_heavy_atoms: | 48 |
| TPSA: | 286.65 | NumAromaticRings: | 2 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
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 |
