Glycoside
GD004897
Name:
4-methoxy-4-oxo-2-[3,7,8-trihydroxy-5-({[5-hydroxy-2,4-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}carbonyl)-2-oxo-3,4-dihydro-2H-1-benzopyran-4-yl]butanoic acidFormula:
C42H36O28Smiles:
COC(=O)CC(C(=O)O)C1c2c(C(=O)O[C@@H]3[C@H](OC(=O)c4cc(O)c(O)c(O)c4)O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@H](O)[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)cc(O)c(O)c2OC(=O)C1OAglycone:
COC(=O)CC(C(=O)O)C1c2c(C(=O)O)cc(O)c(O)c2OC(=O)C1O.COC(=O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1Sugarmoiety:
OCC1OOC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 6 |
| HBD: | 14 | FractionCSP3: | 0.26 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 13 |
| MolWt: | 988.72 | Num_heavy_atoms: | 70 |
| TPSA: | 467.32 | NumAromaticRings: | 4 |
Unique Aglycone
AD00121
Formula: C8H8O5
Smiles:
COC(=O)c1cc(O)c(O)c(O)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.12 |
| AlogP: | 0.59 | Num_rotatable_bonds: | 1 |
| MolWt: | 184.15 | Num_heavy_atoms: | 13 |
| TPSA: | 86.99 | NumAromaticRings: | 1 |
AD00518
Formula: C7H6O5
Smiles:
O=C(O)c1cc(O)c(O)c(O)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 0.5 | Num_rotatable_bonds: | 1 |
| MolWt: | 170.12 | Num_heavy_atoms: | 12 |
| TPSA: | 97.99 | NumAromaticRings: | 1 |
AD04223
Formula: C15H14O11
Smiles:
COC(=O)CC(C(=O)O)C1c2c(C(=O)O)cc(O)c(O)c2OC(=O)C1O| HBA: | 11 | RingCount: | 2 |
| HBD: | 5 | FractionCSP3: | 0.33 |
| AlogP: | -0.58 | Num_rotatable_bonds: | 5 |
| MolWt: | 370.27 | Num_heavy_atoms: | 26 |
| TPSA: | 187.89 | NumAromaticRings: | 1 |
