[5-(Hydroxymethyl)-5,9,13-trimethyl-6-pentacyclo[11.2.1.01,10.04,9.012,14]hexadecanyl] acetate
| Internal ID | 96a61cff-da5a-40cd-9a43-83c77fc3641c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [5-(hydroxymethyl)-5,9,13-trimethyl-6-pentacyclo[11.2.1.01,10.04,9.012,14]hexadecanyl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C(C1(C)CO)CCC34C2CC5C(C3)C5(C4)C)C |
| SMILES (Isomeric) | CC(=O)OC1CCC2(C(C1(C)CO)CCC34C2CC5C(C3)C5(C4)C)C |
| InChI | InChI=1S/C22H34O3/c1-13(24)25-18-6-7-19(2)16(21(18,4)12-23)5-8-22-10-15-14(9-17(19)22)20(15,3)11-22/h14-18,23H,5-12H2,1-4H3 |
| InChI Key | IIFAULFSLBRVHS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O3 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of [5-(Hydroxymethyl)-5,9,13-trimethyl-6-pentacyclo[11.2.1.01,10.04,9.012,14]hexadecanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5-hydroxymethyl-5913-trimethyl-6-pentacyclo1121011004901214hexadecanyl-acetate.jpg "2D Structure of [5-(Hydroxymethyl)-5,9,13-trimethyl-6-pentacyclo[11.2.1.01,10.04,9.012,14]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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.42% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.20% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.91% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.95% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.78% | 82.69% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.56% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.52% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.48% | 98.10% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.79% | 98.03% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.72% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.67% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.59% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.01% | 89.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.95% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.90% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.48% | 92.62% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.66% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.35% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.02% | 95.38% |
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.
| Jungermannia exsertifolia |
| PubChem | 75149071 |
| LOTUS | LTS0076110 |
| wikiData | Q105113437 |