Glycoside
GD126552
Name:
cyanidin 3-o-[beta-d-glucopyranoside]-7,3'-di-o-[6-o-(sinapyl)-beta-d-glucopyranoside]Formula:
C55H63O29Smiles:
COc1cc(C=CC(=O)OCC2OC(Oc3cc(O)c4c(c3)OC(c3ccc(O)c(OC5OC(COC(=O)C=Cc6cc(OC)c(O)c(OC)c6)C(O)C(O)C5O)c3)C(OC3OC(C[OH2+])C(O)C(O)C3O)=C4)C(O)C(O)C2O)cc(OC)c1OAglycone:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1.COC(=O)C=Cc1cc(OC)c(O)c(OC)c1.OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1Sugarmoiety:
OC1OC(C[OH2+])C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 8 |
| HBD: | 15 | FractionCSP3: | 0.42 |
| AlogP: | -1.55 | Num_rotatable_bonds: | 20 |
| MolWt: | 1188.08 | Num_heavy_atoms: | 84 |
| TPSA: | 440.02 | NumAromaticRings: | 4 |
Unique Aglycone
AD03982
Formula: C12H14O5
Smiles:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 4 |
| MolWt: | 238.24 | Num_heavy_atoms: | 17 |
| TPSA: | 64.99 | NumAromaticRings: | 1 |
AD44975
Formula: C15H12O6
Smiles:
OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1| HBA: | 6 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.07 |
| AlogP: | 2.54 | Num_rotatable_bonds: | 1 |
| MolWt: | 288.25 | Num_heavy_atoms: | 21 |
| TPSA: | 110.38 | NumAromaticRings: | 2 |
