Glycoside
GD126877
Name:
5-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acidFormula:
C27H28O16Smiles:
CC(O)(CC(=O)O)CC(=O)OCC1OC(Oc2c(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)C(O)C(O)C1OAglycone:
COC(=O)CC(C)(O)CC(=O)O.O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.37 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 9 |
| MolWt: | 608.51 | Num_heavy_atoms: | 43 |
| TPSA: | 274.11 | 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 |
AD06961
Formula: C15H10O7
Smiles:
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12| HBA: | 7 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.0 |
| AlogP: | 1.99 | Num_rotatable_bonds: | 1 |
| MolWt: | 302.24 | Num_heavy_atoms: | 22 |
| TPSA: | 131.36 | NumAromaticRings: | 3 |
