Glycoside
GD115644
Name:
(delphinidin 3-gentiobios-6'''-yl)(apigenin 7-glucos-6''-yl)malonateFormula:
C51H53O29Smiles:
O=C(CC(=O)OCC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc([OH2+])cc4)oc3c2)C(O)C(O)C1O)OCC1OC(OCC2OC(OC3=Cc4c(O)cc(O)cc4OC3c3cc(O)c(O)c(O)c3)C(O)C(O)C2O)C(O)C(O)C1OAglycone:
COC(=O)CC(=O)OC.O=c1cc(-c2ccc([OH2+])cc2)oc2cc(O)cc(O)c12.OC1=Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1Sugarmoiety:
OC1OC(COC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 9 |
| HBD: | 17 | FractionCSP3: | 0.39 |
| AlogP: | -2.38 | Num_rotatable_bonds: | 15 |
| MolWt: | 1129.96 | Num_heavy_atoms: | 80 |
| TPSA: | 473.77 | NumAromaticRings: | 5 |
Unique Aglycone
AD21942
Formula: C5H8O4
Smiles:
COC(=O)CC(=O)OC| HBA: | 4 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.6 |
| AlogP: | -0.28 | Num_rotatable_bonds: | 2 |
| MolWt: | 132.12 | Num_heavy_atoms: | 9 |
| TPSA: | 52.6 | 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 |
AD45783
Formula: C15H11O5
Smiles:
O=c1cc(-c2ccc([OH2+])cc2)oc2cc(O)cc(O)c12| HBA: | 5 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 2.31 | Num_rotatable_bonds: | 1 |
| MolWt: | 271.25 | Num_heavy_atoms: | 20 |
| TPSA: | 93.57 | NumAromaticRings: | 3 |
