[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-4-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] octadecanoate
| Internal ID | 6c4fb24c-295e-4fb4-8b07-96f8597b00a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-4-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] octadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(CCC5(C(CC4(C3(CCC2C1(C)C)C)C)O)CO)C(=C)C)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@H]4[C@H]5[C@@H](CC[C@@]5([C@H](C[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)O)CO)C(=C)C)C |
| InChI | InChI=1S/C48H84O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-42(51)52-41-29-30-45(6)38(44(41,4)5)28-31-46(7)39(45)26-25-37-43-36(35(2)3)27-32-48(43,34-49)40(50)33-47(37,46)8/h36-41,43,49-50H,2,9-34H2,1,3-8H3/t36-,37-,38-,39+,40-,41-,43+,45-,46+,47+,48-/m0/s1 |
| InChI Key | OPSNZCCCICROPJ-WMRZEMSGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H84O4 |
| Molecular Weight | 725.20 g/mol |
| Exact Mass | 724.63696116 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 16.70 |
| There are no found synonyms. |
![2D Structure of [(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-4-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] octadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/5c8d5a30-85ab-11ee-a6f7-cb8c2f740db7.jpg "2D Structure of [(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-4-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.31% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 97.06% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.83% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.70% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.57% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.24% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.96% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.52% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.28% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.05% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.98% | 97.25% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.63% | 92.98% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.90% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.73% | 92.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.52% | 82.69% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.25% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.01% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.79% | 96.38% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.94% | 82.50% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 88.39% | 87.16% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.32% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.07% | 91.19% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.57% | 92.97% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.29% | 97.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.20% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.50% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.03% | 94.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.82% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.28% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.61% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.61% | 95.89% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.19% | 96.25% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 81.82% | 91.83% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.75% | 92.94% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.19% | 95.89% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.00% | 87.45% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.82% | 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.
| Arnica lonchophylla |
| PubChem | 162976644 |
| LOTUS | LTS0158659 |
| wikiData | Q105196545 |