Glycoside
GD152148
Name:
delphinidin 3-(6'',6'''-di-p-coumarylsophoroside)-5-(6-malonylglucoside)Formula:
C54H57O29Smiles:
O=C(O)CC(=O)OCC1OC(Oc2cc(O)cc3c2C=C(OC2OC(COC(=O)C=Cc4ccc(O)cc4)C(O)C(O)C2OC2OC(COC(=O)C=Cc4ccc([OH2+])cc4)C(O)C(O)C2O)C(c2cc(O)c(O)c(O)c2)O3)C(O)C(O)C1OAglycone:
COC(=O)C=Cc1ccc(O)cc1.COC(=O)C=Cc1ccc([OH2+])cc1.COC(=O)CC(=O)O.OC1=Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 8 |
| HBD: | 16 | FractionCSP3: | 0.37 |
| AlogP: | -1.5 | Num_rotatable_bonds: | 19 |
| MolWt: | 1170.02 | Num_heavy_atoms: | 83 |
| TPSA: | 466.7 | 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 |
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
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 |
