8-Hydroxyhyperforin 8,1-hemiacetal
| Internal ID | 16ed7a46-91bd-4f31-a5e3-91c9fdeceeb8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | (1R,3R,4R,5S,7R,8S)-8-hydroxy-4-methyl-1,5,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)-9-oxatricyclo[5.2.1.03,8]decane-2,10-dione |
| SMILES (Canonical) | CC(C)C(=O)C12C(=O)C3(C(=O)C(C1(O3)O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C |
| SMILES (Isomeric) | CC(C)C(=O)[C@]12C(=O)[C@]3(C(=O)[C@]([C@@]1(O3)O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C |
| InChI | InChI=1S/C35H52O5/c1-22(2)13-12-18-31(11)27(15-14-23(3)4)21-32(19-16-24(5)6)29(37)33(20-17-25(7)8)30(38)34(31,28(36)26(9)10)35(32,39)40-33/h13-14,16-17,26-27,39H,12,15,18-21H2,1-11H3/t27-,31+,32+,33+,34+,35-/m0/s1 |
| InChI Key | IFUPNXPBDBNEAO-GAONCQJMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H52O5 |
| Molecular Weight | 552.80 g/mol |
| Exact Mass | 552.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 9.20 |
| 59014-02-7 |
| (1R,3R,4R,5S,7R,8S)-8-hydroxy-4-methyl-1,5,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)-9-oxatricyclo[5.2.1.03,8]decane-2,10-dione |
| (2R,3aR,4R,5S,7R,7aS)-Hexahydro-7a-hydroxy-4-methyl-2,5,7-tris(3-methyl-2-buten-1-yl)-3a-(2-methyl-1-oxopropyl)-4-(4-methyl-3-penten-1-yl)-2,7-methanobenzofuran-3,8(2H)-dione |
| CHEBI:176024 |
| DTXSID101098996 |
| AKOS032961703 |
| FS-8842 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.03% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.95% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.65% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.74% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.31% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.68% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.37% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.63% | 85.14% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.78% | 85.30% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.32% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.78% | 89.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.09% | 83.57% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.22% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.10% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.71% | 91.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.03% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Hypericum perforatum |
| PubChem | 21603446 |
| LOTUS | LTS0077831 |
| wikiData | Q105112400 |