Glycoside
GD144540
Name:
3,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-7-yl]oxy}-6-methyloxan-4-yl 6-hydroxy-2,6-dimethylocta-2,7-dienoateFormula:
C38H46O18Smiles:
C=CC(C)(O)CCC=C(C)C(=O)OC1C(O)C(C)OC(Oc2cc(O)c3c(=O)c(OC4OC(CO)C(O)C(O)C4O)c(-c4ccc(O)c(OC)c4)oc3c2)C1OAglycone:
C=CC(C)(O)CCC=C(C)C(=O)O.COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1OSugarmoiety:
CC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.47 |
| AlogP: | 0.48 | Num_rotatable_bonds: | 13 |
| MolWt: | 790.77 | Num_heavy_atoms: | 56 |
| TPSA: | 284.73 | NumAromaticRings: | 3 |
Unique Aglycone
AD01642
Formula: C10H16O3
Smiles:
C=CC(C)(O)CCC=C(C)C(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.5 |
| AlogP: | 1.73 | Num_rotatable_bonds: | 5 |
| MolWt: | 184.23 | Num_heavy_atoms: | 13 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
AD01682
Formula: C16H12O7
Smiles:
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.06 |
| AlogP: | 2.29 | Num_rotatable_bonds: | 2 |
| MolWt: | 316.26 | Num_heavy_atoms: | 23 |
| TPSA: | 120.36 | NumAromaticRings: | 3 |
