[(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] dodecanoate
| Internal ID | 3d8b92f7-0777-4ad7-9aa5-3859daa0761d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] dodecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H72O3/c1-10-11-12-13-14-15-16-17-18-19-36(44)45-35-23-24-40(7)32(38(35,4)5)22-25-41(8)33(40)21-20-30-31-28-37(2,3)26-27-39(31,6)34(43)29-42(30,41)9/h20,31-35,43H,10-19,21-29H2,1-9H3/t31-,32-,33+,34-,35-,39-,40-,41+,42+/m0/s1 |
| InChI Key | MFUYYGOZRNTPTI-JSGPFSQPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H72O3 |
| Molecular Weight | 625.00 g/mol |
| Exact Mass | 624.54814615 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 13.40 |
| There are no found synonyms. |
![2D Structure of [(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] dodecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/0dda0810-8211-11ee-b4f1-75732dd31b03.jpg "2D Structure of [(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] dodecanoate")
| 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 | 98.80% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.83% | 97.25% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.64% | 95.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.90% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.47% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.62% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.14% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.07% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.70% | 92.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.67% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.88% | 97.09% |
| CHEMBL3180 | O00748 | Carboxylesterase 2 | 88.75% | 90.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.05% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.59% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.18% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.66% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.41% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.84% | 98.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.54% | 92.86% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.51% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.23% | 94.33% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.12% | 85.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.99% | 96.43% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 81.46% | 90.24% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.26% | 97.29% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.23% | 97.79% |
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.
| Arnica lonchophylla |
| PubChem | 101358195 |
| LOTUS | LTS0087929 |
| wikiData | Q105163024 |