Glycoside
GD131769
Name:
3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-6,8-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]pentanoic acidFormula:
C29H32O16Smiles:
COc1c(OC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C2O)c(OC)c2oc(-c3ccc(O)cc3)cc(=O)c2c1OAglycone:
COC(=O)CC(C)(O)CC(=O)O.COc1c(O)c(OC)c2oc(-c3ccc(O)cc3)cc(=O)c2c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.41 |
| AlogP: | 0.23 | Num_rotatable_bonds: | 11 |
| MolWt: | 636.56 | Num_heavy_atoms: | 45 |
| TPSA: | 252.11 | NumAromaticRings: | 3 |
Unique Aglycone
AD01854
Formula: C7H12O5
Smiles:
COC(=O)CC(C)(O)CC(=O)O| HBA: | 5 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.71 |
| AlogP: | -0.22 | Num_rotatable_bonds: | 4 |
| MolWt: | 176.17 | Num_heavy_atoms: | 12 |
| TPSA: | 83.83 | NumAromaticRings: | 0 |
AD53370
Formula: C17H14O7
Smiles:
COc1c(O)c(OC)c2oc(-c3ccc(O)cc3)cc(=O)c2c1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.12 |
| AlogP: | 2.59 | Num_rotatable_bonds: | 3 |
| MolWt: | 330.29 | Num_heavy_atoms: | 24 |
| TPSA: | 109.36 | NumAromaticRings: | 3 |
