(1S,5R,7R)-4-hydroxy-5-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-3,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
| Internal ID | fd13ffc2-6645-4aa6-aec0-887cace8b7d3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (1S,5R,7R)-4-hydroxy-5-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-3,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione |
| SMILES (Canonical) | CC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)C)CC=C(C)C)CCC(C)(C)O)O)CC=C(C)C |
| SMILES (Isomeric) | CC(C)C(=O)[C@@]12C(=O)C(=C([C@](C1=O)(C[C@H](C2(C)C)CC=C(C)C)CCC(C)(C)O)O)CC=C(C)C |
| InChI | InChI=1S/C30H46O5/c1-18(2)11-13-21-17-29(16-15-27(7,8)35)24(32)22(14-12-19(3)4)25(33)30(26(29)34,28(21,9)10)23(31)20(5)6/h11-12,20-21,32,35H,13-17H2,1-10H3/t21-,29-,30-/m1/s1 |
| InChI Key | JSJFXLAKQGYUJS-SCEOJTAYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O5 |
| Molecular Weight | 486.70 g/mol |
| Exact Mass | 486.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of (1S,5R,7R)-4-hydroxy-5-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-3,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/08f3a170-8564-11ee-971a-c151ff74c4e0.jpg "2D Structure of (1S,5R,7R)-4-hydroxy-5-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-3,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione")
| 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 | 99.05% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.44% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.06% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.59% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.54% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.85% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.72% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.28% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.95% | 83.82% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.88% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.84% | 89.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.40% | 83.57% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.76% | 94.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.47% | 95.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.33% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.46% | 94.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.37% | 96.90% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.15% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.02% | 99.23% |
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.
| Garcinia subelliptica |
| PubChem | 162976204 |
| LOTUS | LTS0074659 |
| wikiData | Q105134393 |