Pacificin C(rel)
| Internal ID | 6b7e482c-d0dd-4d35-bf9a-27d62c5d295d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (1S,2S,5S,7S,10R,11S)-10-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol |
| SMILES (Canonical) | CC1(CCC2(C(O2)CCC(C3C1C3)(C)O)C)CC=CC(C)(C)OO |
| SMILES (Isomeric) | C[C@@]1(CC[C@]2([C@@H](O2)CC[C@]([C@@H]3[C@@H]1C3)(C)O)C)C/C=C/C(C)(C)OO |
| InChI | InChI=1S/C20H34O4/c1-17(2,24-22)8-6-9-18(3)11-12-20(5)16(23-20)7-10-19(4,21)15-13-14(15)18/h6,8,14-16,21-22H,7,9-13H2,1-5H3/b8-6+/t14-,15-,16-,18-,19-,20-/m0/s1 |
| InChI Key | QVXHUQXNTXETOI-IMMUYQCLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H34O4 |
| Molecular Weight | 338.50 g/mol |
| Exact Mass | 338.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 62.20 Ų |
| XlogP | 3.00 |
| CHEBI:66713 |
| pacificin C |
| CHEMBL479883 |
| Q27135336 |
| (1S,2S,5S,7S,10R,11S)-10-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.25% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 98.97% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.85% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.28% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.41% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.41% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.56% | 86.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.38% | 91.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.25% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.97% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.55% | 94.45% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.36% | 97.28% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.90% | 97.93% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.19% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.13% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.09% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.66% | 95.58% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.60% | 95.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.47% | 91.07% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.26% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.78% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.44% | 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.
| Bruguiera gymnorhiza |
| PubChem | 11484538 |
| LOTUS | LTS0203719 |
| wikiData | Q105179194 |