Glycoside
GD141646
Name:
(3,4,5-trihydroxy-6-{[6-(hydroxymethyl)-5,5-dimethyl-3-oxocyclohex-1-en-1-yl]methoxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoateFormula:
C27H36O12Smiles:
COc1cc(C=CC(=O)OCC2OC(OCC3=CC(=O)CC(C)(C)C3CO)C(O)C(O)C2O)cc(OC)c1OAglycone:
CC1(C)CC(=O)C=C(CO)C1CO.COC(=O)C=Cc1cc(OC)c(O)c(OC)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.56 |
| AlogP: | 0.32 | Num_rotatable_bonds: | 10 |
| MolWt: | 552.57 | Num_heavy_atoms: | 39 |
| TPSA: | 181.44 | NumAromaticRings: | 1 |
Unique Aglycone
AD03982
Formula: C12H14O5
Smiles:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 4 |
| MolWt: | 238.24 | Num_heavy_atoms: | 17 |
| TPSA: | 64.99 | NumAromaticRings: | 1 |
AD29171
Formula: C10H16O3
Smiles:
CC1(C)CC(=O)C=C(CO)C1CO| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.7 |
| AlogP: | 0.51 | Num_rotatable_bonds: | 2 |
| MolWt: | 184.23 | Num_heavy_atoms: | 13 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
