Glycoside
GD142957
Name:
delphinidin 3,3'-di-glucoside-5-(6-caffeoylglucoside)Formula:
C42H49O25Smiles:
O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(Oc2cc(O)cc3c2C=C(OC2OC(CO)C(O)C(O)C2O)C(c2cc(O)c(O)c(OC4OC(C[OH2+])C(O)C(O)C4O)c2)O3)C(O)C(O)C1OAglycone:
COC(=O)C=Cc1ccc(O)c(O)c1.OC1=Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1Sugarmoiety:
OC1OC(C[OH2+])C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 7 |
| HBD: | 17 | FractionCSP3: | 0.45 |
| AlogP: | -4.14 | Num_rotatable_bonds: | 13 |
| MolWt: | 953.83 | Num_heavy_atoms: | 67 |
| TPSA: | 417.26 | 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 |
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 |
