methyl (1S,4S,5R,9S,10S,13R,14R)-5-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate
| Internal ID | 131280c3-02e5-49c4-b069-9e1e7657e4e1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | methyl (1S,4S,5R,9S,10S,13R,14R)-5-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O3/c1-19(13-22)8-4-9-20(2)16(19)7-10-21-11-14(5-6-17(20)21)15(12-21)18(23)24-3/h13-17H,4-12H2,1-3H3/t14-,15-,16-,17-,19+,20-,21+/m1/s1 |
| InChI Key | BFOXEUCMTIYJAE-BQBAGJLHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H32O3 |
| Molecular Weight | 332.50 g/mol |
| Exact Mass | 332.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4S,5R,9S,10S,13R,14R)-5-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b0bdd580-8748-11ee-a13d-8bb6b8dfe774.jpg "2D Structure of methyl (1S,4S,5R,9S,10S,13R,14R)-5-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.76% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.01% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.41% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.97% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.94% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.74% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.13% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.45% | 95.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.33% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.62% | 94.33% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.53% | 93.67% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.34% | 98.99% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.02% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.75% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.73% | 97.14% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.42% | 86.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.14% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.13% | 92.62% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.01% | 91.24% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.56% | 96.77% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.02% | 93.00% |
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 senegalensis |
| PubChem | 163031629 |
| LOTUS | LTS0134429 |
| wikiData | Q104934619 |