Glycoside
GD114967
Name:
peonidin 3-[6''-(4-glucosylcaffeyl)sophoroside]-5-glucosideFormula:
C49H61O29Smiles:
COc1cc(C2Oc3cc(O)cc(OC4OC(CO)C(O)C(O)C4O)c3C=C2OC2OC(COC(=O)C=Cc3ccc(OC4OC(C[OH2+])C(O)C(O)C4O)c(O)c3)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)c(O)c1.COc1cc(C2Oc3cc(O)cc(O)c3C=C2O)ccc1OSugarmoiety:
OC1OC(C[OH2+])C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 8 |
| HBD: | 18 | FractionCSP3: | 0.53 |
| AlogP: | -5.72 | Num_rotatable_bonds: | 17 |
| MolWt: | 1114.0 | Num_heavy_atoms: | 78 |
| TPSA: | 465.18 | NumAromaticRings: | 3 |
Unique Aglycone
AD03431
Formula: C10H10O4
Smiles:
COC(=O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.28 | Num_rotatable_bonds: | 2 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD45387
Formula: C16H14O6
Smiles:
COc1cc(C2Oc3cc(O)cc(O)c3C=C2O)ccc1O| HBA: | 6 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.12 |
| AlogP: | 2.84 | Num_rotatable_bonds: | 2 |
| MolWt: | 302.28 | Num_heavy_atoms: | 22 |
| TPSA: | 99.38 | NumAromaticRings: | 2 |
Sugarmoiety
SD04506
OC1OC(C[OH2+])C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1O