(1R,2R,4S,5S,9R,10S,13R)-2-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
| Internal ID | 8372277d-6e1e-46f7-aa6f-72ec4f8df366 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,2R,4S,5S,9R,10S,13R)-2-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one |
| SMILES (Canonical) | CC1(CCCC2(C1CC(C34C2CCC(C3)C(=C)C4=O)O)C)CO |
| SMILES (Isomeric) | C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4=O)O)C)CO |
| InChI | InChI=1S/C20H30O3/c1-12-13-5-6-14-19(3)8-4-7-18(2,11-21)15(19)9-16(22)20(14,10-13)17(12)23/h13-16,21-22H,1,4-11H2,2-3H3/t13-,14+,15-,16-,18-,19+,20-/m1/s1 |
| InChI Key | PHXVQRJHPRPGAN-UUTQPTAWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4S,5S,9R,10S,13R)-2-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/7a3d08a0-8638-11ee-8078-a9f8874bce46.jpg "2D Structure of (1R,2R,4S,5S,9R,10S,13R)-2-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one")
| 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 | 95.23% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.80% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.63% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.26% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.92% | 94.45% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.92% | 95.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.70% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.84% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.51% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.14% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.97% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.73% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.58% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.58% | 96.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.04% | 100.00% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 82.47% | 99.29% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.92% | 97.05% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.82% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.02% | 90.08% |
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 | 44445573 |
| LOTUS | LTS0110825 |
| wikiData | Q105209289 |