[17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate
| Internal ID | 52700999-c2df-4648-8d72-453bae404518 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H86O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-43(50)52-42-31-32-45(6)40(44(42,4)5)30-34-47(8)41(45)27-26-37-38(28-33-46(37,47)7)48(9,51)35-29-39(49)36(2)3/h37-42,49,51H,2,10-35H2,1,3-9H3 |
| InChI Key | BLXPEOYXDQJEMH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H86O4 |
| Molecular Weight | 727.20 g/mol |
| Exact Mass | 726.65261122 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 16.50 |
| There are no found synonyms. |
![2D Structure of [17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/f516baa0-8620-11ee-89e6-33f787624631.jpg "2D Structure of [17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate")
| 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 | 99.61% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.63% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.44% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 97.06% | 97.79% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.54% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.33% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.13% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 95.02% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.91% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.61% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.58% | 85.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.34% | 82.69% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.87% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.79% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.98% | 96.61% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.37% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.00% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.34% | 91.19% |
| CHEMBL240 | Q12809 | HERG | 86.97% | 89.76% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.59% | 82.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.33% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.16% | 92.62% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 85.66% | 96.25% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.43% | 85.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.97% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.67% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.50% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.59% | 90.08% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.07% | 92.97% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.33% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.42% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.41% | 96.95% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.20% | 96.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.01% | 92.88% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.12% | 96.38% |
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.
| Arnica lonchophylla |
| PubChem | 163035346 |
| LOTUS | LTS0212132 |
| wikiData | Q104938238 |