3-[(5-hydroperoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl)methyl]-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,4,9-trione
| Internal ID | f757d704-304b-46c0-bfa0-fb7797dc74be |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[(5-hydroperoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl)methyl]-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,4,9-trione |
| SMILES (Canonical) | CC(C)C1CCC(C2C1C=C(CC2)CC3(C(=O)C4(CC(C(C(C4=O)(C3=O)C(=O)C(C)C)(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C)(C)OO |
| SMILES (Isomeric) | CC(C)C1CCC(C2C1C=C(CC2)CC3(C(=O)C4(CC(C(C(C4=O)(C3=O)C(=O)C(C)C)(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C)(C)OO |
| InChI | InChI=1S/C50H76O6/c1-31(2)16-15-24-46(13)38(19-17-32(3)4)30-49(27-22-34(7)8)43(52)48(26-21-33(5)6,44(53)50(46,45(49)54)42(51)36(11)12)29-37-18-20-41-40(28-37)39(35(9)10)23-25-47(41,14)56-55/h16-17,21-22,28,35-36,38-41,55H,15,18-20,23-27,29-30H2,1-14H3 |
| InChI Key | DXFWUAWSMRONLI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H76O6 |
| Molecular Weight | 773.10 g/mol |
| Exact Mass | 772.56419014 g/mol |
| Topological Polar Surface Area (TPSA) | 97.70 Ų |
| XlogP | 12.90 |
| There are no found synonyms. |
![2D Structure of 3-[(5-hydroperoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl)methyl]-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,4,9-trione](https://plantaedb.com/storage/docs/compounds/2023/11/8391da30-8542-11ee-93d6-9f8eaf300878.jpg "2D Structure of 3-[(5-hydroperoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl)methyl]-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,4,9-trione")
| 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 | 98.96% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.40% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.06% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.06% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.53% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.15% | 94.75% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.35% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.76% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.01% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.48% | 92.62% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.48% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.36% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.89% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.68% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.75% | 90.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.42% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.39% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.97% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.88% | 83.82% |
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 | 56656728 |
| LOTUS | LTS0089525 |
| wikiData | Q104990990 |