[(1R,4S,5S,9R,10S,11S,13S)-11-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
| Internal ID | 4f444620-0cd9-497f-9ac6-968c606cec26 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1R,4S,5S,9R,10S,11S,13S)-11-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCCC2(C1CCC34C2C(CC(C3)C(=C)C4=O)O)C)C |
| SMILES (Isomeric) | CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)C)C |
| InChI | InChI=1S/C22H32O4/c1-13-15-10-16(24)18-21(4)8-5-7-20(3,12-26-14(2)23)17(21)6-9-22(18,11-15)19(13)25/h15-18,24H,1,5-12H2,2-4H3/t15-,16+,17-,18+,20-,21-,22-/m1/s1 |
| InChI Key | BNDIEBQEHNGNLK-XUHPIZGLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O4 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of [(1R,4S,5S,9R,10S,11S,13S)-11-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/62e6e200-855a-11ee-ad32-89dac24d5744.jpg "2D Structure of [(1R,4S,5S,9R,10S,11S,13S)-11-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.18% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.03% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.64% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.81% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.45% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.33% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.82% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.62% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.70% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.76% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.52% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.75% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.33% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.03% | 95.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.27% | 95.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.07% | 90.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.05% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.58% | 94.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.53% | 94.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.24% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.66% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.45% | 93.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.41% | 93.04% |
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 | 11279878 |
| LOTUS | LTS0083798 |
| wikiData | Q104938734 |