(1S,4S,5S,9S,10S,13R,14S)-5-hydroperoxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
| Internal ID | 6c399bbf-4ed7-41e9-81b4-c54b7775bbf8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1S,4S,5S,9S,10S,13R,14S)-5-hydroperoxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol |
| SMILES (Canonical) | CC12CCCC(C1CCC34C2CCC(C3)C(C4)(CO)O)(C)OO |
| SMILES (Isomeric) | C[C@@]12CCC[C@]([C@H]1CC[C@]34[C@@H]2CC[C@H](C3)[C@@](C4)(CO)O)(C)OO |
| InChI | InChI=1S/C19H32O4/c1-16-7-3-8-17(2,23-22)14(16)6-9-18-10-13(4-5-15(16)18)19(21,11-18)12-20/h13-15,20-22H,3-12H2,1-2H3/t13-,14+,15-,16-,17+,18+,19-/m1/s1 |
| InChI Key | BPTFMXPYKVCKDB-DROQDYNESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H32O4 |
| Molecular Weight | 324.50 g/mol |
| Exact Mass | 324.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of (1S,4S,5S,9S,10S,13R,14S)-5-hydroperoxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol](https://plantaedb.com/storage/docs/compounds/2023/11/00e7ce50-86e0-11ee-89a7-c91b54147a84.jpg "2D Structure of (1S,4S,5S,9S,10S,13R,14S)-5-hydroperoxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-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 | 96.99% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.39% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.19% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.14% | 97.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.78% | 95.89% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 89.54% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.91% | 95.50% |
| CHEMBL240 | Q12809 | HERG | 86.61% | 89.76% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.97% | 92.62% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.85% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.27% | 82.69% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.52% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.44% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.31% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.48% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.84% | 98.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.59% | 91.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.56% | 92.86% |
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.
| Annona squamosa |
| PubChem | 162853898 |
| LOTUS | LTS0108488 |
| wikiData | Q104943876 |