Glycoside
GD127404
Name:
4,5-dihydroxy-2-({7-hydroxy-3-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]-1-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl}methoxy)-6-(hydroxymethyl)oxan-3-yl 4-hydroxy-3,5-dimethoxybenzoateFormula:
C46H54O21Smiles:
COc1cc(C(=O)OCC2Cc3cc(OC)c(O)c(OC)c3C(c3cc(OC)c(O)c(OC)c3)C2COC2OC(CO)C(O)C(O)C2OC(=O)c2cc(OC)c(O)c(OC)c2)cc(OC)c1OAglycone:
COc1cc(C(=O)O)cc(OC)c1O.COc1cc(C(=O)OCC2Cc3cc(OC)c(O)c(OC)c3C(c3cc(OC)c(O)c(OC)c3)C2CO)cc(OC)c1OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.43 |
| AlogP: | 3.04 | Num_rotatable_bonds: | 18 |
| MolWt: | 942.92 | Num_heavy_atoms: | 67 |
| TPSA: | 286.51 | NumAromaticRings: | 4 |
Unique Aglycone
AD16068
Formula: C9H10O5
Smiles:
COc1cc(C(=O)O)cc(OC)c1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.22 |
| AlogP: | 1.11 | Num_rotatable_bonds: | 3 |
| MolWt: | 198.17 | Num_heavy_atoms: | 14 |
| TPSA: | 75.99 | NumAromaticRings: | 1 |
AD50109
Formula: C31H36O12
Smiles:
COc1cc(C(=O)OCC2Cc3cc(OC)c(O)c(OC)c3C(c3cc(OC)c(O)c(OC)c3)C2CO)cc(OC)c1O| HBA: | 12 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.39 |
| AlogP: | 3.62 | Num_rotatable_bonds: | 11 |
| MolWt: | 600.62 | Num_heavy_atoms: | 43 |
| TPSA: | 162.6 | NumAromaticRings: | 3 |
