(8-Hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl) octadecanoate
| Internal ID | 87004817-d82c-4a3d-9c48-4d8acbfed7d2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (8-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl) octadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(C(=C)CCC5(C(CC4(C3(CCC2C1(C)C)C)C)O)C)C)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(C(=C)CCC5(C(CC4(C3(CCC2C1(C)C)C)C)O)C)C)C |
| InChI | InChI=1S/C48H84O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-42(50)51-41-30-32-45(6)38(44(41,4)5)29-33-47(8)39(45)27-26-37-43-36(3)35(2)28-31-46(43,7)40(49)34-48(37,47)9/h36-41,43,49H,2,10-34H2,1,3-9H3 |
| InChI Key | ILEJGXYCUBBGRT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H84O3 |
| Molecular Weight | 709.20 g/mol |
| Exact Mass | 708.64204654 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 16.60 |
| There are no found synonyms. |
| 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 | 98.76% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.68% | 97.25% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.29% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.42% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.38% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.27% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.45% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.07% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.97% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.85% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.80% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.47% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.34% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.23% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.87% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.51% | 90.17% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.21% | 82.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.80% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.60% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.50% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.94% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.76% | 95.56% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 83.89% | 87.16% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.60% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.85% | 91.19% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.46% | 97.29% |
| CHEMBL5028 | O14672 | ADAM10 | 81.59% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.26% | 94.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.80% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.63% | 86.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.07% | 97.50% |
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.
| Achillea alexandri-regis |
| Arnica lonchophylla |
| PubChem | 72827808 |
| LOTUS | LTS0075054 |
| wikiData | Q105115148 |