Hyperjovinol A
PubChem CID: 11725449
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| Compound Synonyms | Hyperjovinol A, 2-methyl-1-[2,4,6-trihydroxy-3-(3-hydroxy-3,7-dimethyloct-6-enyl)phenyl]propan-1-one, 2-methyl-1-(2,4,6-trihydroxy-3-(3-hydroxy-3,7-dimethyloct-6-enyl)phenyl)propan-1-one, CHEMBL513396, 2-methyl-1-(2,4,6-trihydroxy-3-(3-hydroxy-3,7-dimethyloct-6-enyl)phenyl)-propan-1-one, 722457-94-5 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-1-[2,4,6-trihydroxy-3-(3-hydroxy-3,7-dimethyloct-6-enyl)phenyl]propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C20H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DJILNHQPAHLEMJ-UHFFFAOYSA-N |
| Fcsp3 | 0.55 |
| Logs | -3.71 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.731 |
| Compound Name | Hyperjovinol A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.585621 |
| Inchi | InChI=1S/C20H30O5/c1-12(2)7-6-9-20(5,25)10-8-14-15(21)11-16(22)17(19(14)24)18(23)13(3)4/h7,11,13,21-22,24-25H,6,8-10H2,1-5H3 |
| Smiles | CC(C)C(=O)C1=C(C=C(C(=C1O)CCC(C)(CCC=C(C)C)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Jovis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all