Amorfrutin 4
PubChem CID: 15131232
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Amorfrutin 4, 73436-04-1, CHEMBL4101255, AKOS040734444 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(2-phenylethyl)benzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 7.3 |
| Molecular Formula | C25H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UAMAHWUELDAAIA-PDGQHHTCSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.563 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.315 |
| Compound Name | Amorfrutin 4 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.5908750965517235 |
| Inchi | InChI=1S/C25H30O4/c1-17(2)8-7-9-18(3)12-15-21-22(26)16-20(23(24(21)27)25(28)29)14-13-19-10-5-4-6-11-19/h4-6,8,10-12,16,26-27H,7,9,13-15H2,1-3H3,(H,28,29)/b18-12- |
| Smiles | CC(=CCC/C(=C\CC1=C(C=C(C(=C1O)C(=O)O)CCC2=CC=CC=C2)O)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amorpha Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients