Acurea
PubChem CID: 3662
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Acurea, tetrahydrohyperforin, SCHEMBL8168239, KGSZHKRKHXOAMG-UHFFFAOYSA-N, DB-050097, Q27461275, 4-Hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Description | Constituent of Hypericum perforatum (St John's Wort) Hyperforin is a phytochemical produced by some of the members of the plant genus Hypericum, notably Hypericum perforatum (St John's wort)., The structure of hyperforin was elucidated by a research group from the Shemyakin Institute of Bio-organic Chemistry (USSR Academy of Sciences in Moscow) and published in 1975. Hyperforin is a prenylated phloroglucinol derivative. Total synthesis of hyperforin has not yet been accomplished, despite attempts by several research groups. Hyperforin is found in tea, alcoholic beverages, and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | O75469 |
| Uniprot Id | Q9Y6L6, P09917, P23219, Q92887, O75469 |
| Iupac Name | 4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Xlogp | 9.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Molecular Formula | C35H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGSZHKRKHXOAMG-UHFFFAOYSA-N |
| Fcsp3 | 0.6285714285714286 |
| Logs | -4.784 |
| Rotatable Bond Count | 11.0 |
| State | Solid |
| Logd | 6.264 |
| Synonyms | Hiperforina, Hyperforine, Tetrahydrohyperforin, Hyperforin, Octahydrohyperforin |
| Compound Name | Acurea |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 536.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -8.509041400000001 |
| Inchi | InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3 |
| Smiles | CC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients