Glycoside
GD129322
Name:
3-hydroxy-3-methyl-5-oxo-5-({3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]oxan-2-yl}methoxy)pentanoic acidFormula:
C33H38O20Smiles:
CC(O)(CC(=O)O)CC(=O)OCC1OC(Oc2cc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)ccc2O)C(O)C(O)C1OAglycone:
COC(=O)CC(C)(O)CC(=O)O.O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.48 |
| AlogP: | -2.6 | Num_rotatable_bonds: | 12 |
| MolWt: | 754.65 | Num_heavy_atoms: | 53 |
| TPSA: | 333.03 | NumAromaticRings: | 3 |
Unique Aglycone
AD00567
Formula: C15H10O6
Smiles:
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12| HBA: | 6 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 2.28 | Num_rotatable_bonds: | 1 |
| MolWt: | 286.24 | Num_heavy_atoms: | 21 |
| TPSA: | 111.13 | NumAromaticRings: | 3 |
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 |
