(1R,4R,5R,9R,10R,13R,16S)-16-acetyloxy-14-formyl-5,9-dimethyl-2-oxotetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
| Internal ID | c809fa6d-f878-4bfb-bdbc-7534fc3b7984 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,4R,5R,9R,10R,13R,16S)-16-acetyloxy-14-formyl-5,9-dimethyl-2-oxotetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid |
| SMILES (Canonical) | CC(=O)OC1C2CCC3C1(C=C2C=O)C(=O)CC4C3(CCCC4(C)C(=O)O)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1[C@@H]2CC[C@H]3[C@@]1(C=C2C=O)C(=O)C[C@@H]4[C@@]3(CCC[C@@]4(C)C(=O)O)C |
| InChI | InChI=1S/C22H28O6/c1-12(24)28-18-14-5-6-15-20(2)7-4-8-21(3,19(26)27)16(20)9-17(25)22(15,18)10-13(14)11-23/h10-11,14-16,18H,4-9H2,1-3H3,(H,26,27)/t14-,15-,16-,18+,20-,21-,22+/m1/s1 |
| InChI Key | TVVDACSGHQEHDA-YBTBXQPQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O6 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 97.70 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (1R,4R,5R,9R,10R,13R,16S)-16-acetyloxy-14-formyl-5,9-dimethyl-2-oxotetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c28dac40-8571-11ee-94c6-f96d894d8d3b.jpg "2D Structure of (1R,4R,5R,9R,10R,13R,16S)-16-acetyloxy-14-formyl-5,9-dimethyl-2-oxotetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.29% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.71% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.36% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.32% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.23% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.22% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.12% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.65% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.39% | 93.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.36% | 97.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.88% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.04% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.14% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.78% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.25% | 92.94% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.41% | 94.62% |
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.
| Croton kongensis |
| PubChem | 163106091 |
| LOTUS | LTS0053143 |
| wikiData | Q105265570 |