Glycoside
GD131008
Name:
delphinidin 3-o-rutinoside-7,3'-di-o-(6-o-p-coumaroyl-beta-d-glucopyranoside)Formula:
C57H65O30Smiles:
CC1OC(OCC2OC(OC3=Cc4c(O)cc(OC5OC(COC(=O)C=Cc6ccc([OH2+])cc6)C(O)C(O)C5O)cc4OC3c3cc(O)c(O)c(OC4OC(COC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)c3)C(O)C(O)C2O)C(O)C(O)C1OAglycone:
COC(=O)C=Cc1ccc(O)cc1.COC(=O)C=Cc1ccc([OH2+])cc1.OC1=Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1Sugarmoiety:
CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 30 | RingCount: | 9 |
| HBD: | 18 | FractionCSP3: | 0.44 |
| AlogP: | -3.02 | Num_rotatable_bonds: | 18 |
| MolWt: | 1230.12 | Num_heavy_atoms: | 87 |
| TPSA: | 482.25 | NumAromaticRings: | 4 |
Unique Aglycone
AD00020
Formula: C10H10O3
Smiles:
COC(=O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.58 | Num_rotatable_bonds: | 2 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD45104
Formula: C15H12O7
Smiles:
OC1=Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1| HBA: | 7 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.07 |
| AlogP: | 2.25 | Num_rotatable_bonds: | 1 |
| MolWt: | 304.25 | Num_heavy_atoms: | 22 |
| TPSA: | 130.61 | NumAromaticRings: | 2 |
AD45655
Formula: C10H11O3
Smiles:
COC(=O)C=Cc1ccc([OH2+])cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.31 | Num_rotatable_bonds: | 2 |
| MolWt: | 179.19 | Num_heavy_atoms: | 13 |
| TPSA: | 49.2 | NumAromaticRings: | 1 |
