[(1R,2R,4R,8R,9R,10S,13S,16S)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
| Internal ID | 3791707c-74e8-484c-ad25-fd774fd72e7e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1R,2R,4R,8R,9R,10S,13S,16S)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC(C2C1(C3CCC4C(C3(C(C2)O)C(=O)C4=C)O)C)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1CCC([C@@H]2[C@@]1([C@@H]3CC[C@@H]4[C@@H]([C@@]3([C@@H](C2)O)C(=O)C4=C)O)C)(C)C |
| InChI | InChI=1S/C22H32O5/c1-11-13-6-7-14-21(5)15(10-16(24)22(14,18(11)25)19(13)26)20(3,4)9-8-17(21)27-12(2)23/h13-17,19,24,26H,1,6-10H2,2-5H3/t13-,14-,15+,16+,17+,19-,21-,22-/m0/s1 |
| InChI Key | LTQYOOFDGCXQJJ-JGRKOHIHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4R,8R,9R,10S,13S,16S)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/17890e30-871c-11ee-b839-6180b7eae9ab.jpg "2D Structure of [(1R,2R,4R,8R,9R,10S,13S,16S)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.61% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.20% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.71% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.55% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.88% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.80% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.89% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.27% | 92.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.19% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.00% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.58% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.29% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.01% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.00% | 86.33% |
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 | 162962676 |
| LOTUS | LTS0273418 |
| wikiData | Q105157118 |